[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate

C21H31N3O6S — CID 24819922

IUPAC[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OC(C)C(=O)N(C)C2CCCCC2)cc1
InChIInChI=1S/C21H31N3O6S/c1-15(21(27)24(4)18-8-6-5-7-9-18)30-20(26)14-23(3)31(28,29)19-12-10-17(11-13-19)22-16(2)25/h10-13,15,18H,5-9,14H2,1-4H3,(H,22,25)
InChIKeyMDBSFQAVRBHHBL-UHFFFAOYSA-N
MW453.56 g/mol
LogP1.99
Rot. Bonds8

About [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate

[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (PubChem CID 24819922) has the molecular formula C21H31N3O6S and a molecular weight of 453.56 g/mol. Its IUPAC name is [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
PubChem CID24819922
Molecular FormulaC21H31N3O6S
Molecular Weight453.56 g/mol
Exact Mass453.19
IUPAC Name[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OC(C)C(=O)N(C)C2CCCCC2)cc1
InChIInChI=1S/C21H31N3O6S/c1-15(21(27)24(4)18-8-6-5-7-9-18)30-20(26)14-23(3)31(28,29)19-12-10-17(11-13-19)22-16(2)25/h10-13,15,18H,5-9,14H2,1-4H3,(H,22,25)
InChIKeyMDBSFQAVRBHHBL-UHFFFAOYSA-N
XLogP1.99
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-morpholin-4-yl-N-(4-sulfamoylphenyl)acetamide
CID 180598
Propanamide, N-(4-aminosulfonylphenyl)-3-(4-morpholyl)-
CID 567846
N-(4-{[3-(morpholin-4-yl)propyl]sulfamoyl}phenyl)acetamide
CID 2144799
Carbamic acid, (4-(4-morpholinylsulfonyl)phenyl)-, ethyl ester
CID 3067696
Carbamic acid, (4-(((3-(4-morpholinyl)propyl)amino)sulfonyl)phenyl)-, ethyl ester
CID 2185728
2-methoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 777644
N-(4-piperidin-1-ylsulfonylphenyl)oxolane-2-carboxamide
CID 3155133
N-(4-(4-Morpholinylsulfonyl)phenyl)acetamide
CID 88976
N-(4-Cyclohexylsulfamoyl-phenyl)-2-morpholin-4-yl-acetamide
CID 647448
N-(4-morpholin-4-ylsulfonylphenyl)butanamide
CID 832695
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 2123041
(2-Anilino-2-oxoethyl) 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2338780

Frequently Asked Questions

What is the IUPAC name of [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (CID 24819922) is [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OC(C)C(=O)N(C)C2CCCCC2)cc1.
What is the InChIKey of [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The InChIKey is MDBSFQAVRBHHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O6S/c1-15(21(27)24(4)18-8-6-5-7-9-18)30-20(26)14-23(3)31(28,29)19-12-10-17(11-13-19)22-16(2)25/h10-13,15,18H,5-9,14H2,1-4H3,(H,22,25).
What are the key properties of [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate has a molecular weight of 453.56 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 24819922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).