4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-[(4-methylphenyl)methyl]pyrrole-3-sulfonamide

C22H31N3O3S — CID 20945650

IUPAC4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-[(4-methylphenyl)methyl]pyrrole-3-sulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)cc1
InChIInChI=1S/C22H31N3O3S/c1-16-9-11-19(12-10-16)15-23-29(27,28)21-18(3)24(4)17(2)20(21)22(26)25-13-7-5-6-8-14-25/h9-12,23H,5-8,13-15H2,1-4H3
InChIKeyPDAZYVVSSDBBKW-UHFFFAOYSA-N
MW417.58 g/mol
LogP3.45
Rot. Bonds5

About 4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-[(4-methylphenyl)methyl]pyrrole-3-sulfonamide

4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-[(4-methylphenyl)methyl]pyrrole-3-sulfonamide (PubChem CID 20945650) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-[(4-methylphenyl)methyl]pyrrole-3-sulfonamide.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-[(4-methylphenyl)methyl]pyrrole-3-sulfonamide
PubChem CID20945650
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-[(4-methylphenyl)methyl]pyrrole-3-sulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)cc1
InChIInChI=1S/C22H31N3O3S/c1-16-9-11-19(12-10-16)15-23-29(27,28)21-18(3)24(4)17(2)20(21)22(26)25-13-7-5-6-8-14-25/h9-12,23H,5-8,13-15H2,1-4H3
InChIKeyPDAZYVVSSDBBKW-UHFFFAOYSA-N
XLogP3.45
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methoxyphenyl)methyl]-1,2,5-trimethyl-4-(pyrrolidine-1-carbonyl)pyrrole-3-sulfonamide
CID 20945312
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide
CID 20945519
2,5-dimethyl-N-[(4-methylphenyl)methyl]-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 20945071
4-(azepane-1-carbonyl)-N-[(2R)-butan-2-yl]-1,2,5-trimethylpyrrole-3-sulfonamide
CID 92715746
N-[4-[[1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]phenyl]acetamide
CID 46339466
N-(3-ethylphenyl)-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide
CID 20945473
N-[(4-methylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)thiophene-2-sulfonamide
CID 20958443
N-[4-[[1,2,5-trimethyl-4-(pyrrolidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]phenyl]acetamide
CID 46339462
4-(azepane-1-carbonyl)-N-(4-bromo-3-methylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
CID 20945681
methyl 4-[[1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate
CID 20945506
4-(azepane-1-carbonyl)-N-(4-bromo-2-fluorophenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
CID 20945656
4-(azepane-1-carbonyl)-N-(3,4-dimethoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
CID 20945618

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-[(4-methylphenyl)methyl]pyrrole-3-sulfonamide?
The IUPAC name of 4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-[(4-methylphenyl)methyl]pyrrole-3-sulfonamide (CID 20945650) is 4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-[(4-methylphenyl)methyl]pyrrole-3-sulfonamide.
What is the SMILES notation for 4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-[(4-methylphenyl)methyl]pyrrole-3-sulfonamide?
The canonical SMILES for 4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-[(4-methylphenyl)methyl]pyrrole-3-sulfonamide is Cc1ccc(CNS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)cc1.
What is the InChIKey of 4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-[(4-methylphenyl)methyl]pyrrole-3-sulfonamide?
The InChIKey is PDAZYVVSSDBBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-16-9-11-19(12-10-16)15-23-29(27,28)21-18(3)24(4)17(2)20(21)22(26)25-13-7-5-6-8-14-25/h9-12,23H,5-8,13-15H2,1-4H3.
What are the key properties of 4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-[(4-methylphenyl)methyl]pyrrole-3-sulfonamide?
4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-[(4-methylphenyl)methyl]pyrrole-3-sulfonamide has a molecular weight of 417.58 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-[(4-methylphenyl)methyl]pyrrole-3-sulfonamide is sourced from PubChem (CID 20945650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).