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

C27H31N3O5S — CID 66925009

IUPAC[1-[1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(-c2ccccc2)n(S(=O)(=O)c2cccc(C(=O)NC3CC3)c2)c1)NC(=O)O
InChIInChI=1S/C27H31N3O5S/c1-27(2,3)24(29-26(32)33)15-18-14-23(19-8-5-4-6-9-19)30(17-18)36(34,35)22-11-7-10-20(16-22)25(31)28-21-12-13-21/h4-11,14,16-17,21,24,29H,12-13,15H2,1-3H3,(H,28,31)(H,32,33)
InChIKeyZEGOVSNYDMPSOD-UHFFFAOYSA-N
MW509.63 g/mol
LogP4.51
Rot. Bonds8

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

[1-[1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 66925009) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is [1-[1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID66925009
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Name[1-[1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(-c2ccccc2)n(S(=O)(=O)c2cccc(C(=O)NC3CC3)c2)c1)NC(=O)O
InChIInChI=1S/C27H31N3O5S/c1-27(2,3)24(29-26(32)33)15-18-14-23(19-8-5-4-6-9-19)30(17-18)36(34,35)22-11-7-10-20(16-22)25(31)28-21-12-13-21/h4-11,14,16-17,21,24,29H,12-13,15H2,1-3H3,(H,28,31)(H,32,33)
InChIKeyZEGOVSNYDMPSOD-UHFFFAOYSA-N
XLogP4.51
TPSA117.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 66924961
[1-[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 66924809
N-cyclopropyl-3-methylsulfonylbenzamide
CID 18105935
3-(benzylsulfamoyl)-N-cyclopropylbenzamide
CID 9165600
N-cyclopropyl-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 51158808
(3S,4S)-1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104117
ethyl 4-[3-(cyclopropylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 109062305
N-cyclopropyl-3-(methylsulfamoyl)benzamide
CID 35743549
N-cyclopropyl-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 26693977
3-tert-butyl-N-cyclopropylbenzamide
CID 59732225
N-cyclopropyl-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 9165564
3-pyrrolidin-1-ylsulfonyl-N-[4-[[4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide
CID 5202113

Frequently Asked Questions

What is the IUPAC name of [1-[1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 66925009) is [1-[1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is CC(C)(C)C(Cc1cc(-c2ccccc2)n(S(=O)(=O)c2cccc(C(=O)NC3CC3)c2)c1)NC(=O)O.
What is the InChIKey of [1-[1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is ZEGOVSNYDMPSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-27(2,3)24(29-26(32)33)15-18-14-23(19-8-5-4-6-9-19)30(17-18)36(34,35)22-11-7-10-20(16-22)25(31)28-21-12-13-21/h4-11,14,16-17,21,24,29H,12-13,15H2,1-3H3,(H,28,31)(H,32,33).
What are the key properties of [1-[1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 509.63 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 66925009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).