4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-(3-methylsulfanylphenyl)pyrrole-3-sulfonamide

C21H29N3O3S2 — CID 20945679

IUPAC4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-(3-methylsulfanylphenyl)pyrrole-3-sulfonamide
SMILESCSc1cccc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)c1
InChIInChI=1S/C21H29N3O3S2/c1-15-19(21(25)24-12-7-5-6-8-13-24)20(16(2)23(15)3)29(26,27)22-17-10-9-11-18(14-17)28-4/h9-11,14,22H,5-8,12-13H2,1-4H3
InChIKeyTXLUFZPQMPRVMG-UHFFFAOYSA-N
MW435.62 g/mol
LogP4.18
Rot. Bonds5

About 4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-(3-methylsulfanylphenyl)pyrrole-3-sulfonamide

4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-(3-methylsulfanylphenyl)pyrrole-3-sulfonamide (PubChem CID 20945679) has the molecular formula C21H29N3O3S2 and a molecular weight of 435.62 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-(3-methylsulfanylphenyl)pyrrole-3-sulfonamide.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-(3-methylsulfanylphenyl)pyrrole-3-sulfonamide
PubChem CID20945679
Molecular FormulaC21H29N3O3S2
Molecular Weight435.62 g/mol
Exact Mass435.17
IUPAC Name4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-(3-methylsulfanylphenyl)pyrrole-3-sulfonamide
SMILESCSc1cccc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)c1
InChIInChI=1S/C21H29N3O3S2/c1-15-19(21(25)24-12-7-5-6-8-13-24)20(16(2)23(15)3)29(26,27)22-17-10-9-11-18(14-17)28-4/h9-11,14,22H,5-8,12-13H2,1-4H3
InChIKeyTXLUFZPQMPRVMG-UHFFFAOYSA-N
XLogP4.18
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-ethylphenyl)-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide
CID 20945473
4-(azepane-1-carbonyl)-N-(4-bromo-3-methylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
CID 20945681
N-[4-[[1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]phenyl]acetamide
CID 46339466
4-(azepane-1-carbonyl)-N-(3,4-dimethoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
CID 20945618
N-(1,3-benzodioxol-5-yl)-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide
CID 20945470
N-[4-[[1,2,5-trimethyl-4-(pyrrolidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]phenyl]acetamide
CID 46339462
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
N-(2,5-difluorophenyl)-1,2,5-trimethyl-4-(pyrrolidine-1-carbonyl)pyrrole-3-sulfonamide
CID 20945274
N-(2,6-dimethylphenyl)-1,2,5-trimethyl-4-(morpholine-4-carbonyl)pyrrole-3-sulfonamide
CID 20945545
1,2,5-trimethyl-4-(pyrrolidine-1-carbonyl)-N-[2-(trifluoromethyl)phenyl]pyrrole-3-sulfonamide
CID 20945277
4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-[(4-methylphenyl)methyl]pyrrole-3-sulfonamide
CID 20945650

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-(3-methylsulfanylphenyl)pyrrole-3-sulfonamide?
The IUPAC name of 4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-(3-methylsulfanylphenyl)pyrrole-3-sulfonamide (CID 20945679) is 4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-(3-methylsulfanylphenyl)pyrrole-3-sulfonamide.
What is the SMILES notation for 4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-(3-methylsulfanylphenyl)pyrrole-3-sulfonamide?
The canonical SMILES for 4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-(3-methylsulfanylphenyl)pyrrole-3-sulfonamide is CSc1cccc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)c1.
What is the InChIKey of 4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-(3-methylsulfanylphenyl)pyrrole-3-sulfonamide?
The InChIKey is TXLUFZPQMPRVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S2/c1-15-19(21(25)24-12-7-5-6-8-13-24)20(16(2)23(15)3)29(26,27)22-17-10-9-11-18(14-17)28-4/h9-11,14,22H,5-8,12-13H2,1-4H3.
What are the key properties of 4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-(3-methylsulfanylphenyl)pyrrole-3-sulfonamide?
4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-(3-methylsulfanylphenyl)pyrrole-3-sulfonamide has a molecular weight of 435.62 g/mol, XLogP of 4.18, 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)-1,2,5-trimethyl-N-(3-methylsulfanylphenyl)pyrrole-3-sulfonamide is sourced from PubChem (CID 20945679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).