N-(4-bromo-2-methyl-5-prop-1-en-2-ylphenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide

C18H21BrN2O2S — CID 167207144

IUPACN-(4-bromo-2-methyl-5-prop-1-en-2-ylphenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide
SMILESC=C(C)c1cc(NS(=O)(=O)c2c[nH]c(C3CCC3)c2)c(C)cc1Br
InChIInChI=1S/C18H21BrN2O2S/c1-11(2)15-9-17(12(3)7-16(15)19)21-24(22,23)14-8-18(20-10-14)13-5-4-6-13/h7-10,13,20-21H,1,4-6H2,2-3H3
InChIKeyGJMVJYKDGGMTPM-UHFFFAOYSA-N
MW409.35 g/mol
LogP5.19
Rot. Bonds5

About N-(4-bromo-2-methyl-5-prop-1-en-2-ylphenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide

N-(4-bromo-2-methyl-5-prop-1-en-2-ylphenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide (PubChem CID 167207144) has the molecular formula C18H21BrN2O2S and a molecular weight of 409.35 g/mol. Its IUPAC name is N-(4-bromo-2-methyl-5-prop-1-en-2-ylphenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2-methyl-5-prop-1-en-2-ylphenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide
PubChem CID167207144
Molecular FormulaC18H21BrN2O2S
Molecular Weight409.35 g/mol
Exact Mass408.05
IUPAC NameN-(4-bromo-2-methyl-5-prop-1-en-2-ylphenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide
SMILESC=C(C)c1cc(NS(=O)(=O)c2c[nH]c(C3CCC3)c2)c(C)cc1Br
InChIInChI=1S/C18H21BrN2O2S/c1-11(2)15-9-17(12(3)7-16(15)19)21-24(22,23)14-8-18(20-10-14)13-5-4-6-13/h7-10,13,20-21H,1,4-6H2,2-3H3
InChIKeyGJMVJYKDGGMTPM-UHFFFAOYSA-N
XLogP5.19
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.35
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methyl-5-prop-1-en-2-ylphenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide?
The IUPAC name of N-(4-bromo-2-methyl-5-prop-1-en-2-ylphenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide (CID 167207144) is N-(4-bromo-2-methyl-5-prop-1-en-2-ylphenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide.
What is the SMILES notation for N-(4-bromo-2-methyl-5-prop-1-en-2-ylphenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide?
The canonical SMILES for N-(4-bromo-2-methyl-5-prop-1-en-2-ylphenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide is C=C(C)c1cc(NS(=O)(=O)c2c[nH]c(C3CCC3)c2)c(C)cc1Br.
What is the InChIKey of N-(4-bromo-2-methyl-5-prop-1-en-2-ylphenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide?
The InChIKey is GJMVJYKDGGMTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O2S/c1-11(2)15-9-17(12(3)7-16(15)19)21-24(22,23)14-8-18(20-10-14)13-5-4-6-13/h7-10,13,20-21H,1,4-6H2,2-3H3.
What are the key properties of N-(4-bromo-2-methyl-5-prop-1-en-2-ylphenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide?
N-(4-bromo-2-methyl-5-prop-1-en-2-ylphenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide has a molecular weight of 409.35 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methyl-5-prop-1-en-2-ylphenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide is sourced from PubChem (CID 167207144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).