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

C21H28BrN3O3S — CID 20945681

IUPAC4-(azepane-1-carbonyl)-N-(4-bromo-3-methylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
SMILESCc1cc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)ccc1Br
InChIInChI=1S/C21H28BrN3O3S/c1-14-13-17(9-10-18(14)22)23-29(27,28)20-16(3)24(4)15(2)19(20)21(26)25-11-7-5-6-8-12-25/h9-10,13,23H,5-8,11-12H2,1-4H3
InChIKeyMLBIVEICIGGWIR-UHFFFAOYSA-N
MW482.44 g/mol
LogP4.53
Rot. Bonds4

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

4-(azepane-1-carbonyl)-N-(4-bromo-3-methylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide (PubChem CID 20945681) has the molecular formula C21H28BrN3O3S and a molecular weight of 482.44 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-N-(4-bromo-3-methylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-N-(4-bromo-3-methylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
PubChem CID20945681
Molecular FormulaC21H28BrN3O3S
Molecular Weight482.44 g/mol
Exact Mass481.10
IUPAC Name4-(azepane-1-carbonyl)-N-(4-bromo-3-methylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
SMILESCc1cc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)ccc1Br
InChIInChI=1S/C21H28BrN3O3S/c1-14-13-17(9-10-18(14)22)23-29(27,28)20-16(3)24(4)15(2)19(20)21(26)25-11-7-5-6-8-12-25/h9-10,13,23H,5-8,11-12H2,1-4H3
InChIKeyMLBIVEICIGGWIR-UHFFFAOYSA-N
XLogP4.53
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
N-(3-ethylphenyl)-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide
CID 20945473
4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-(3-methylsulfanylphenyl)pyrrole-3-sulfonamide
CID 20945679
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-(4-chlorophenyl)-1,2,5-trimethyl-4-(morpholine-4-carbonyl)pyrrole-3-sulfonamide
CID 20945533
N-(2,6-dimethylphenyl)-1,2,5-trimethyl-4-(morpholine-4-carbonyl)pyrrole-3-sulfonamide
CID 20945545
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)-N-(4-bromo-3-methylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide?
The IUPAC name of 4-(azepane-1-carbonyl)-N-(4-bromo-3-methylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide (CID 20945681) is 4-(azepane-1-carbonyl)-N-(4-bromo-3-methylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide.
What is the SMILES notation for 4-(azepane-1-carbonyl)-N-(4-bromo-3-methylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide?
The canonical SMILES for 4-(azepane-1-carbonyl)-N-(4-bromo-3-methylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide is Cc1cc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)ccc1Br.
What is the InChIKey of 4-(azepane-1-carbonyl)-N-(4-bromo-3-methylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide?
The InChIKey is MLBIVEICIGGWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3O3S/c1-14-13-17(9-10-18(14)22)23-29(27,28)20-16(3)24(4)15(2)19(20)21(26)25-11-7-5-6-8-12-25/h9-10,13,23H,5-8,11-12H2,1-4H3.
What are the key properties of 4-(azepane-1-carbonyl)-N-(4-bromo-3-methylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide?
4-(azepane-1-carbonyl)-N-(4-bromo-3-methylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide has a molecular weight of 482.44 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbonyl)-N-(4-bromo-3-methylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide is sourced from PubChem (CID 20945681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).