4-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide

C21H29N3O4S — CID 20945626

IUPAC4-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)cc1
InChIInChI=1S/C21H29N3O4S/c1-15-19(21(25)24-13-7-5-6-8-14-24)20(16(2)23(15)3)29(26,27)22-17-9-11-18(28-4)12-10-17/h9-12,22H,5-8,13-14H2,1-4H3
InChIKeyPAQOVNVZSHPSLS-UHFFFAOYSA-N
MW419.55 g/mol
LogP3.47
Rot. Bonds5

About 4-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide

4-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide (PubChem CID 20945626) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
PubChem CID20945626
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name4-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)cc1
InChIInChI=1S/C21H29N3O4S/c1-15-19(21(25)24-13-7-5-6-8-14-24)20(16(2)23(15)3)29(26,27)22-17-9-11-18(28-4)12-10-17/h9-12,22H,5-8,13-14H2,1-4H3
InChIKeyPAQOVNVZSHPSLS-UHFFFAOYSA-N
XLogP3.47
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-{[4-(4-Methoxyphenyl)piperazin-1-YL]sulfonyl}-1,2,5-trimethyl-1H-pyrrole-3-carbonyl)morpholine
CID 20945598
N-[4-[[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide
CID 4788842
4-(Azepane-1-carbonyl)-1,2,5-trimethyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-sulfonamide
CID 16026538
1,2,5-Trimethyl-4-(4-methylpiperidine-1-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-sulfonamide
CID 16027833
N-(2,5-Diethoxyphenyl)-1,2,5-trimethyl-4-(4-methylpiperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 16027837
Ethyl 4-({2-[4-(2-methoxyphenyl)piperazin-1-YL]-2-oxoethyl}sulfamoyl)-1,2,5-trimethyl-1H-pyrrole-3-carboxylate
CID 16033384
1-{[2,5-Dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-YL]sulfonyl}-4-(2-methoxyphenyl)piperazine
CID 20945069
4-(4-{[4-(2-Methoxyphenyl)piperazin-1-YL]sulfonyl}-1,2,5-trimethyl-1H-pyrrole-3-carbonyl)morpholine
CID 20945555
ethyl 4-{[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl}-1,2,5-trimethyl-1H-pyrrole-3-carboxylate
CID 16024268
4-(Azepane-1-carbonyl)-N-(2,5-diethoxyphenyl)-1,2,5-trimethyl-1H-pyrrole-3-sulfonamide
CID 16026557
4-(Azepane-1-carbonyl)-N-[(2,5-dimethoxyphenyl)methyl]-1,2,5-trimethyl-1H-pyrrole-3-sulfonamide
CID 16026569
N-(2-Methoxy-5-methylphenyl)-1,2,5-trimethyl-4-(4-methylpiperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 16027835

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide?
The IUPAC name of 4-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide (CID 20945626) is 4-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide.
What is the SMILES notation for 4-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide?
The canonical SMILES for 4-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide is COc1ccc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)cc1.
What is the InChIKey of 4-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide?
The InChIKey is PAQOVNVZSHPSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-15-19(21(25)24-13-7-5-6-8-14-24)20(16(2)23(15)3)29(26,27)22-17-9-11-18(28-4)12-10-17/h9-12,22H,5-8,13-14H2,1-4H3.
What are the key properties of 4-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide?
4-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide has a molecular weight of 419.55 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide is sourced from PubChem (CID 20945626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).