1-(benzenesulfonyl)pyrrole;1-benzofuran;bis(1-benzothiophene);N,N-dimethyl-1-phenylmethanamine;imidazo[1,2-a]pyridine;N-methylaniline;5-methyl-1-benzothiophene;2-(2-methylphenyl)acetamide;2-methyl-5-phenyl-1,3,4-oxadiazole;2-phenylacetaldehyde;bis(2-phenylacetamide);2-phenylacetic acid;4-phenylbutan-2-one

C126H128N10O11S4 — CID 161301401

IUPAC1-(benzenesulfonyl)pyrrole;1-benzofuran;bis(1-benzothiophene);N,N-dimethyl-1-phenylmethanamine;imidazo[1,2-a]pyridine;N-methylaniline;5-methyl-1-benzothiophene;2-(2-methylphenyl)acetamide;2-methyl-5-phenyl-1,3,4-oxadiazole;2-phenylacetaldehyde;bis(2-phenylacetamide);2-phenylacetic acid;4-phenylbutan-2-one
SMILESCC(=O)CCc1ccccc1.CN(C)Cc1ccccc1.CNc1ccccc1.Cc1ccc2sccc2c1.Cc1ccccc1CC(N)=O.Cc1nnc(-c2ccccc2)o1.NC(=O)Cc1ccccc1.NC(=O)Cc1ccccc1.O=C(O)Cc1ccccc1.O=CCc1ccccc1.O=S(=O)(c1ccccc1)n1cccc1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2sccc2c1.c1ccn2ccnc2c1
InChIInChI=1S/C10H9NO2S.C10H12O.C9H8N2O.C9H11NO.C9H13N.C9H8S.2C8H9NO.C8H8O2.C8H6O.C8H8O.2C8H6S.C7H6N2.C7H9N/c12-14(13,11-8-4-5-9-11)10-6-2-1-3-7-10;1-9(11)7-8-10-5-3-2-4-6-10;1-7-10-11-9(12-7)8-5-3-2-4-6-8;1-7-4-2-3-5-8(7)6-9(10)11;1-10(2)8-9-6-4-3-5-7-9;1-7-2-3-9-8(6-7)4-5-10-9;3*9-8(10)6-7-4-2-1-3-5-7;1-2-4-8-7(3-1)5-6-9-8;9-7-6-8-4-2-1-3-5-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-5-9-6-4-8-7(9)3-1;1-8-7-5-3-2-4-6-7/h1-9H;2-6H,7-8H2,1H3;2-6H,1H3;2-5H,6H2,1H3,(H2,10,11);3-7H,8H2,1-2H3;2-6H,1H3;2*1-5H,6H2,(H2,9,10);1-5H,6H2,(H,9,10);1-6H;1-5,7H,6H2;3*1-6H;2-6,8H,1H3
InChIKeyVHQYDOVBQAPRIV-UHFFFAOYSA-N
MW2086.74 g/mol
LogP27.43
Rot. Bonds19

About 1-(benzenesulfonyl)pyrrole;1-benzofuran;bis(1-benzothiophene);N,N-dimethyl-1-phenylmethanamine;imidazo[1,2-a]pyridine;N-methylaniline;5-methyl-1-benzothiophene;2-(2-methylphenyl)acetamide;2-methyl-5-phenyl-1,3,4-oxadiazole;2-phenylacetaldehyde;bis(2-phenylacetamide);2-phenylacetic acid;4-phenylbutan-2-one

1-(benzenesulfonyl)pyrrole;1-benzofuran;bis(1-benzothiophene);N,N-dimethyl-1-phenylmethanamine;imidazo[1,2-a]pyridine;N-methylaniline;5-methyl-1-benzothiophene;2-(2-methylphenyl)acetamide;2-methyl-5-phenyl-1,3,4-oxadiazole;2-phenylacetaldehyde;bis(2-phenylacetamide);2-phenylacetic acid;4-phenylbutan-2-one (PubChem CID 161301401) has the molecular formula C126H128N10O11S4 and a molecular weight of 2086.74 g/mol. Its IUPAC name is 1-(benzenesulfonyl)pyrrole;1-benzofuran;bis(1-benzothiophene);N,N-dimethyl-1-phenylmethanamine;imidazo[1,2-a]pyridine;N-methylaniline;5-methyl-1-benzothiophene;2-(2-methylphenyl)acetamide;2-methyl-5-phenyl-1,3,4-oxadiazole;2-phenylacetaldehyde;bis(2-phenylacetamide);2-phenylacetic acid;4-phenylbutan-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)pyrrole;1-benzofuran;bis(1-benzothiophene);N,N-dimethyl-1-phenylmethanamine;imidazo[1,2-a]pyridine;N-methylaniline;5-methyl-1-benzothiophene;2-(2-methylphenyl)acetamide;2-methyl-5-phenyl-1,3,4-oxadiazole;2-phenylacetaldehyde;bis(2-phenylacetamide);2-phenylacetic acid;4-phenylbutan-2-one
PubChem CID161301401
Molecular FormulaC126H128N10O11S4
Molecular Weight2086.74 g/mol
Exact Mass2084.86
IUPAC Name1-(benzenesulfonyl)pyrrole;1-benzofuran;bis(1-benzothiophene);N,N-dimethyl-1-phenylmethanamine;imidazo[1,2-a]pyridine;N-methylaniline;5-methyl-1-benzothiophene;2-(2-methylphenyl)acetamide;2-methyl-5-phenyl-1,3,4-oxadiazole;2-phenylacetaldehyde;bis(2-phenylacetamide);2-phenylacetic acid;4-phenylbutan-2-one
SMILESCC(=O)CCc1ccccc1.CN(C)Cc1ccccc1.CNc1ccccc1.Cc1ccc2sccc2c1.Cc1ccccc1CC(N)=O.Cc1nnc(-c2ccccc2)o1.NC(=O)Cc1ccccc1.NC(=O)Cc1ccccc1.O=C(O)Cc1ccccc1.O=CCc1ccccc1.O=S(=O)(c1ccccc1)n1cccc1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2sccc2c1.c1ccn2ccnc2c1
InChIInChI=1S/C10H9NO2S.C10H12O.C9H8N2O.C9H11NO.C9H13N.C9H8S.2C8H9NO.C8H8O2.C8H6O.C8H8O.2C8H6S.C7H6N2.C7H9N/c12-14(13,11-8-4-5-9-11)10-6-2-1-3-7-10;1-9(11)7-8-10-5-3-2-4-6-10;1-7-10-11-9(12-7)8-5-3-2-4-6-8;1-7-4-2-3-5-8(7)6-9(10)11;1-10(2)8-9-6-4-3-5-7-9;1-7-2-3-9-8(6-7)4-5-10-9;3*9-8(10)6-7-4-2-1-3-5-7;1-2-4-8-7(3-1)5-6-9-8;9-7-6-8-4-2-1-3-5-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-5-9-6-4-8-7(9)3-1;1-8-7-5-3-2-4-6-7/h1-9H;2-6H,7-8H2,1H3;2-6H,1H3;2-5H,6H2,1H3,(H2,10,11);3-7H,8H2,1-2H3;2-6H,1H3;2*1-5H,6H2,(H2,9,10);1-5H,6H2,(H,9,10);1-6H;1-5,7H,6H2;3*1-6H;2-6,8H,1H3
InChIKeyVHQYDOVBQAPRIV-UHFFFAOYSA-N
XLogP27.43
TPSA324.41 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002086.74
LogP ≤ 527.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-(benzenesulfonyl)pyrrole;1-benzofuran;bis(1-benzothiophene);N,N-dimethyl-1-phenylmethanamine;imidazo[1,2-a]pyridine;N-methylaniline;5-methyl-1-benzothiophene;2-(2-methylphenyl)acetamide;2-methyl-5-phenyl-1,3,4-oxadiazole;2-phenylacetaldehyde;bis(2-phenylacetamide);2-phenylacetic acid;4-phenylbutan-2-one with MolForge

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Related Compounds

1-(2-fluorophenyl)sulfonyl-3-[(1S)-1-[1-[4-(furan-3-yl)phenyl]imidazol-2-yl]-2-phenylethyl]urea;1-[(1S)-1-[1-[4-(furan-3-yl)phenyl]imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea;1-[(1S)-1-[1-[4-(2-methylfuran-3-yl)phenyl]imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea;1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-[4-(1-methylpyrazol-4-yl)phenyl]imidazol-2-yl]-2-phenylethyl]urea;1-(2-methylphenyl)sulfonyl-3-[(1S)-2-phenyl-1-[1-(4-thiophen-3-ylphenyl)imidazol-2-yl]ethyl]urea
CID 159913583
2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide;(5E)-5-(furan-2-ylmethylidene)-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one;4-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]benzenesulfonamide;N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methoxybenzamide;N-(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;1-(5-methylthiophen-2-yl)-N-[4-[(5-methylthiophen-2-yl)methylideneamino]phenyl]methanimine;N-[4-(naphthalen-1-ylmethylideneamino)phenyl]acetamide;4-(1,3-thiazol-2-yliminomethyl)phenol
CID 160055133
4-(1-benzofuran-5-ylsulfonyl)-2,2-dimethyl-N-(2-methylpropyl)butan-1-amine;N-[3-[1-benzofuran-5-ylsulfonyl(imidazo[1,2-a]pyridin-6-ylmethyl)amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide;N-[3-[1-benzofuran-5-ylsulfonyl(2-imidazol-1-ylethyl)amino]-2,2-dimethylpropyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide;N-[3-[1-benzofuran-5-ylsulfonyl(pyridin-2-ylmethyl)amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide;N-[3-[1-benzofuran-5-ylsulfonyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide;N-(7,7-dimethyl-5-oxooctyl)-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide
CID 161144210

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)pyrrole;1-benzofuran;bis(1-benzothiophene);N,N-dimethyl-1-phenylmethanamine;imidazo[1,2-a]pyridine;N-methylaniline;5-methyl-1-benzothiophene;2-(2-methylphenyl)acetamide;2-methyl-5-phenyl-1,3,4-oxadiazole;2-phenylacetaldehyde;bis(2-phenylacetamide);2-phenylacetic acid;4-phenylbutan-2-one?
The IUPAC name of 1-(benzenesulfonyl)pyrrole;1-benzofuran;bis(1-benzothiophene);N,N-dimethyl-1-phenylmethanamine;imidazo[1,2-a]pyridine;N-methylaniline;5-methyl-1-benzothiophene;2-(2-methylphenyl)acetamide;2-methyl-5-phenyl-1,3,4-oxadiazole;2-phenylacetaldehyde;bis(2-phenylacetamide);2-phenylacetic acid;4-phenylbutan-2-one (CID 161301401) is 1-(benzenesulfonyl)pyrrole;1-benzofuran;bis(1-benzothiophene);N,N-dimethyl-1-phenylmethanamine;imidazo[1,2-a]pyridine;N-methylaniline;5-methyl-1-benzothiophene;2-(2-methylphenyl)acetamide;2-methyl-5-phenyl-1,3,4-oxadiazole;2-phenylacetaldehyde;bis(2-phenylacetamide);2-phenylacetic acid;4-phenylbutan-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)pyrrole;1-benzofuran;bis(1-benzothiophene);N,N-dimethyl-1-phenylmethanamine;imidazo[1,2-a]pyridine;N-methylaniline;5-methyl-1-benzothiophene;2-(2-methylphenyl)acetamide;2-methyl-5-phenyl-1,3,4-oxadiazole;2-phenylacetaldehyde;bis(2-phenylacetamide);2-phenylacetic acid;4-phenylbutan-2-one?
The canonical SMILES for 1-(benzenesulfonyl)pyrrole;1-benzofuran;bis(1-benzothiophene);N,N-dimethyl-1-phenylmethanamine;imidazo[1,2-a]pyridine;N-methylaniline;5-methyl-1-benzothiophene;2-(2-methylphenyl)acetamide;2-methyl-5-phenyl-1,3,4-oxadiazole;2-phenylacetaldehyde;bis(2-phenylacetamide);2-phenylacetic acid;4-phenylbutan-2-one is CC(=O)CCc1ccccc1.CN(C)Cc1ccccc1.CNc1ccccc1.Cc1ccc2sccc2c1.Cc1ccccc1CC(N)=O.Cc1nnc(-c2ccccc2)o1.NC(=O)Cc1ccccc1.NC(=O)Cc1ccccc1.O=C(O)Cc1ccccc1.O=CCc1ccccc1.O=S(=O)(c1ccccc1)n1cccc1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2sccc2c1.c1ccn2ccnc2c1.
What is the InChIKey of 1-(benzenesulfonyl)pyrrole;1-benzofuran;bis(1-benzothiophene);N,N-dimethyl-1-phenylmethanamine;imidazo[1,2-a]pyridine;N-methylaniline;5-methyl-1-benzothiophene;2-(2-methylphenyl)acetamide;2-methyl-5-phenyl-1,3,4-oxadiazole;2-phenylacetaldehyde;bis(2-phenylacetamide);2-phenylacetic acid;4-phenylbutan-2-one?
The InChIKey is VHQYDOVBQAPRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S.C10H12O.C9H8N2O.C9H11NO.C9H13N.C9H8S.2C8H9NO.C8H8O2.C8H6O.C8H8O.2C8H6S.C7H6N2.C7H9N/c12-14(13,11-8-4-5-9-11)10-6-2-1-3-7-10;1-9(11)7-8-10-5-3-2-4-6-10;1-7-10-11-9(12-7)8-5-3-2-4-6-8;1-7-4-2-3-5-8(7)6-9(10)11;1-10(2)8-9-6-4-3-5-7-9;1-7-2-3-9-8(6-7)4-5-10-9;3*9-8(10)6-7-4-2-1-3-5-7;1-2-4-8-7(3-1)5-6-9-8;9-7-6-8-4-2-1-3-5-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-5-9-6-4-8-7(9)3-1;1-8-7-5-3-2-4-6-7/h1-9H;2-6H,7-8H2,1H3;2-6H,1H3;2-5H,6H2,1H3,(H2,10,11);3-7H,8H2,1-2H3;2-6H,1H3;2*1-5H,6H2,(H2,9,10);1-5H,6H2,(H,9,10);1-6H;1-5,7H,6H2;3*1-6H;2-6,8H,1H3.
What are the key properties of 1-(benzenesulfonyl)pyrrole;1-benzofuran;bis(1-benzothiophene);N,N-dimethyl-1-phenylmethanamine;imidazo[1,2-a]pyridine;N-methylaniline;5-methyl-1-benzothiophene;2-(2-methylphenyl)acetamide;2-methyl-5-phenyl-1,3,4-oxadiazole;2-phenylacetaldehyde;bis(2-phenylacetamide);2-phenylacetic acid;4-phenylbutan-2-one?
1-(benzenesulfonyl)pyrrole;1-benzofuran;bis(1-benzothiophene);N,N-dimethyl-1-phenylmethanamine;imidazo[1,2-a]pyridine;N-methylaniline;5-methyl-1-benzothiophene;2-(2-methylphenyl)acetamide;2-methyl-5-phenyl-1,3,4-oxadiazole;2-phenylacetaldehyde;bis(2-phenylacetamide);2-phenylacetic acid;4-phenylbutan-2-one has a molecular weight of 2086.74 g/mol, XLogP of 27.43, 19 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)pyrrole;1-benzofuran;bis(1-benzothiophene);N,N-dimethyl-1-phenylmethanamine;imidazo[1,2-a]pyridine;N-methylaniline;5-methyl-1-benzothiophene;2-(2-methylphenyl)acetamide;2-methyl-5-phenyl-1,3,4-oxadiazole;2-phenylacetaldehyde;bis(2-phenylacetamide);2-phenylacetic acid;4-phenylbutan-2-one is sourced from PubChem (CID 161301401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).