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

C22H31N3O4S — CID 20945652

IUPAC4-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)cc1
InChIInChI=1S/C22H31N3O4S/c1-5-29-19-12-10-18(11-13-19)23-30(27,28)21-17(3)24(4)16(2)20(21)22(26)25-14-8-6-7-9-15-25/h10-13,23H,5-9,14-15H2,1-4H3
InChIKeyWPXDEVMVPVSNGI-UHFFFAOYSA-N
MW433.57 g/mol
LogP3.86
Rot. Bonds6

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

4-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide (PubChem CID 20945652) has the molecular formula C22H31N3O4S and a molecular weight of 433.57 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
PubChem CID20945652
Molecular FormulaC22H31N3O4S
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC Name4-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)cc1
InChIInChI=1S/C22H31N3O4S/c1-5-29-19-12-10-18(11-13-19)23-30(27,28)21-17(3)24(4)16(2)20(21)22(26)25-14-8-6-7-9-15-25/h10-13,23H,5-9,14-15H2,1-4H3
InChIKeyWPXDEVMVPVSNGI-UHFFFAOYSA-N
XLogP3.86
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 53.86
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
N-[4-[[4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide
CID 4848333
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
4-(4-{[4-(2-Methoxyphenyl)piperazin-1-YL]sulfonyl}-1,2,5-trimethyl-1H-pyrrole-3-carbonyl)morpholine
CID 20945555
4-(Azepane-1-carbonyl)-N-(4-methoxyphenyl)-1,2,5-trimethyl-1H-pyrrole-3-sulfonamide
CID 20945626
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

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide?
The IUPAC name of 4-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide (CID 20945652) is 4-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide.
What is the SMILES notation for 4-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide?
The canonical SMILES for 4-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide is CCOc1ccc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)cc1.
What is the InChIKey of 4-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide?
The InChIKey is WPXDEVMVPVSNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4S/c1-5-29-19-12-10-18(11-13-19)23-30(27,28)21-17(3)24(4)16(2)20(21)22(26)25-14-8-6-7-9-15-25/h10-13,23H,5-9,14-15H2,1-4H3.
What are the key properties of 4-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide?
4-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide has a molecular weight of 433.57 g/mol, XLogP of 3.86, 6 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-ethoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide is sourced from PubChem (CID 20945652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).