[1-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

C26H31N3O5S — CID 66924961

IUPAC[1-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCN(C)C(=O)c1cccc(S(=O)(=O)n2cc(CC(NC(=O)O)C(C)(C)C)cc2-c2ccccc2)c1
InChIInChI=1S/C26H31N3O5S/c1-26(2,3)23(27-25(31)32)15-18-14-22(19-10-7-6-8-11-19)29(17-18)35(33,34)21-13-9-12-20(16-21)24(30)28(4)5/h6-14,16-17,23,27H,15H2,1-5H3,(H,31,32)
InChIKeyJWJYABVUMIGRHZ-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.32
Rot. Bonds7

About [1-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

[1-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 66924961) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is [1-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID66924961
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Name[1-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCN(C)C(=O)c1cccc(S(=O)(=O)n2cc(CC(NC(=O)O)C(C)(C)C)cc2-c2ccccc2)c1
InChIInChI=1S/C26H31N3O5S/c1-26(2,3)23(27-25(31)32)15-18-14-22(19-10-7-6-8-11-19)29(17-18)35(33,34)21-13-9-12-20(16-21)24(30)28(4)5/h6-14,16-17,23,27H,15H2,1-5H3,(H,31,32)
InChIKeyJWJYABVUMIGRHZ-UHFFFAOYSA-N
XLogP4.32
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 66925009
[1-[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 66924809
[1-[5-(2-fluoro-3-formylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 87222241
[1-(3-chlorophenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid
CID 66924786
4-(methoxymethyl)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrole
CID 70688086
N-methyl-1-[5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]methanamine
CID 66925275
[1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid
CID 87206751
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide
CID 120766196
3-[[2-(dimethylamino)-1-phenylethyl]sulfamoyl]-N,N-dimethylbenzamide
CID 87024649
methyl-[[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl]carbamic acid
CID 66924829
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride
CID 120766195
methyl (2S)-2-[benzyl-[3-(dimethylcarbamoyl)phenyl]sulfonylamino]propanoate
CID 71905541

Frequently Asked Questions

What is the IUPAC name of [1-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 66924961) is [1-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is CN(C)C(=O)c1cccc(S(=O)(=O)n2cc(CC(NC(=O)O)C(C)(C)C)cc2-c2ccccc2)c1.
What is the InChIKey of [1-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is JWJYABVUMIGRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-26(2,3)23(27-25(31)32)15-18-14-22(19-10-7-6-8-11-19)29(17-18)35(33,34)21-13-9-12-20(16-21)24(30)28(4)5/h6-14,16-17,23,27H,15H2,1-5H3,(H,31,32).
What are the key properties of [1-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 497.62 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 66924961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).