2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[(3-sulfamoylphenyl)methyl]pyrrole-3-carboxamide

C23H27N3O3S — CID 60509128

IUPAC2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[(3-sulfamoylphenyl)methyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2cccc(S(N)(=O)=O)c2)c(C)n1-c1cccc(C(C)C)c1
InChIInChI=1S/C23H27N3O3S/c1-15(2)19-8-6-9-20(13-19)26-16(3)11-22(17(26)4)23(27)25-14-18-7-5-10-21(12-18)30(24,28)29/h5-13,15H,14H2,1-4H3,(H,25,27)(H2,24,28,29)
InChIKeyWYGYFANTFFZSAD-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.79
Rot. Bonds6

About 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[(3-sulfamoylphenyl)methyl]pyrrole-3-carboxamide

2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[(3-sulfamoylphenyl)methyl]pyrrole-3-carboxamide (PubChem CID 60509128) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[(3-sulfamoylphenyl)methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[(3-sulfamoylphenyl)methyl]pyrrole-3-carboxamide
PubChem CID60509128
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[(3-sulfamoylphenyl)methyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2cccc(S(N)(=O)=O)c2)c(C)n1-c1cccc(C(C)C)c1
InChIInChI=1S/C23H27N3O3S/c1-15(2)19-8-6-9-20(13-19)26-16(3)11-22(17(26)4)23(27)25-14-18-7-5-10-21(12-18)30(24,28)29/h5-13,15H,14H2,1-4H3,(H,25,27)(H2,24,28,29)
InChIKeyWYGYFANTFFZSAD-UHFFFAOYSA-N
XLogP3.79
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrole-3-carboxamide
CID 46458623
N-(2-methoxy-5-sulfamoylphenyl)-2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxamide
CID 55929096
2-(methylamino)-N-[(3-sulfamoylphenyl)methyl]propanamide
CID 62638953
3-methyl-5-propan-2-yl-N-[(3-sulfamoylphenyl)methyl]-1,2-oxazole-4-carboxamide
CID 32564082
N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carboxamide
CID 55814653
2,5-dimethyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]-1-pyridin-3-ylpyrrole-3-carboxamide
CID 55971773
1-benzyl-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxamide
CID 75511767
2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide
CID 47055269
N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 55972659
3-amino-N-[(3-sulfamoylphenyl)methyl]butanamide;hydrochloride
CID 119731394
6-methyl-4-oxo-N-[(3-sulfamoylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 38321323
N-(1-cyanopropan-2-yl)-N,2,5-trimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxamide
CID 56523461

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[(3-sulfamoylphenyl)methyl]pyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[(3-sulfamoylphenyl)methyl]pyrrole-3-carboxamide (CID 60509128) is 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[(3-sulfamoylphenyl)methyl]pyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[(3-sulfamoylphenyl)methyl]pyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[(3-sulfamoylphenyl)methyl]pyrrole-3-carboxamide is Cc1cc(C(=O)NCc2cccc(S(N)(=O)=O)c2)c(C)n1-c1cccc(C(C)C)c1.
What is the InChIKey of 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[(3-sulfamoylphenyl)methyl]pyrrole-3-carboxamide?
The InChIKey is WYGYFANTFFZSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-15(2)19-8-6-9-20(13-19)26-16(3)11-22(17(26)4)23(27)25-14-18-7-5-10-21(12-18)30(24,28)29/h5-13,15H,14H2,1-4H3,(H,25,27)(H2,24,28,29).
What are the key properties of 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[(3-sulfamoylphenyl)methyl]pyrrole-3-carboxamide?
2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[(3-sulfamoylphenyl)methyl]pyrrole-3-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[(3-sulfamoylphenyl)methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 60509128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).