4-(azepane-1-carbonyl)-N-[(2R)-butan-2-yl]-1,2,5-trimethylpyrrole-3-sulfonamide

C18H31N3O3S — CID 92715746

IUPAC4-(azepane-1-carbonyl)-N-[(2R)-butan-2-yl]-1,2,5-trimethylpyrrole-3-sulfonamide
SMILESCC[C@@H](C)NS(=O)(=O)c1c(C(=O)N2CCCCCC2)c(C)n(C)c1C
InChIInChI=1S/C18H31N3O3S/c1-6-13(2)19-25(23,24)17-15(4)20(5)14(3)16(17)18(22)21-11-9-7-8-10-12-21/h13,19H,6-12H2,1-5H3/t13-/m1/s1
InChIKeyHULUOBVHMRMDQS-CYBMUJFWSA-N
MW369.53 g/mol
LogP2.73
Rot. Bonds5

About 4-(azepane-1-carbonyl)-N-[(2R)-butan-2-yl]-1,2,5-trimethylpyrrole-3-sulfonamide

4-(azepane-1-carbonyl)-N-[(2R)-butan-2-yl]-1,2,5-trimethylpyrrole-3-sulfonamide (PubChem CID 92715746) has the molecular formula C18H31N3O3S and a molecular weight of 369.53 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-N-[(2R)-butan-2-yl]-1,2,5-trimethylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-N-[(2R)-butan-2-yl]-1,2,5-trimethylpyrrole-3-sulfonamide
PubChem CID92715746
Molecular FormulaC18H31N3O3S
Molecular Weight369.53 g/mol
Exact Mass369.21
IUPAC Name4-(azepane-1-carbonyl)-N-[(2R)-butan-2-yl]-1,2,5-trimethylpyrrole-3-sulfonamide
SMILESCC[C@@H](C)NS(=O)(=O)c1c(C(=O)N2CCCCCC2)c(C)n(C)c1C
InChIInChI=1S/C18H31N3O3S/c1-6-13(2)19-25(23,24)17-15(4)20(5)14(3)16(17)18(22)21-11-9-7-8-10-12-21/h13,19H,6-12H2,1-5H3/t13-/m1/s1
InChIKeyHULUOBVHMRMDQS-CYBMUJFWSA-N
XLogP2.73
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-[(4-methylphenyl)methyl]pyrrole-3-sulfonamide
CID 20945650
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-[[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
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide
CID 20945519
N-butan-2-yl-1,2-dimethyl-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
CID 53114727
N-[(4-methoxyphenyl)methyl]-1,2,5-trimethyl-4-(pyrrolidine-1-carbonyl)pyrrole-3-sulfonamide
CID 20945312
4-(azepane-1-carbonyl)-N-(3,4-dimethoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
CID 20945618
4-(azepane-1-carbonyl)-N-(4-bromo-2-fluorophenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
CID 20945656
4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-(3-methylsulfanylphenyl)pyrrole-3-sulfonamide
CID 20945679

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)-N-[(2R)-butan-2-yl]-1,2,5-trimethylpyrrole-3-sulfonamide?
The IUPAC name of 4-(azepane-1-carbonyl)-N-[(2R)-butan-2-yl]-1,2,5-trimethylpyrrole-3-sulfonamide (CID 92715746) is 4-(azepane-1-carbonyl)-N-[(2R)-butan-2-yl]-1,2,5-trimethylpyrrole-3-sulfonamide.
What is the SMILES notation for 4-(azepane-1-carbonyl)-N-[(2R)-butan-2-yl]-1,2,5-trimethylpyrrole-3-sulfonamide?
The canonical SMILES for 4-(azepane-1-carbonyl)-N-[(2R)-butan-2-yl]-1,2,5-trimethylpyrrole-3-sulfonamide is CC[C@@H](C)NS(=O)(=O)c1c(C(=O)N2CCCCCC2)c(C)n(C)c1C.
What is the InChIKey of 4-(azepane-1-carbonyl)-N-[(2R)-butan-2-yl]-1,2,5-trimethylpyrrole-3-sulfonamide?
The InChIKey is HULUOBVHMRMDQS-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H31N3O3S/c1-6-13(2)19-25(23,24)17-15(4)20(5)14(3)16(17)18(22)21-11-9-7-8-10-12-21/h13,19H,6-12H2,1-5H3/t13-/m1/s1.
What are the key properties of 4-(azepane-1-carbonyl)-N-[(2R)-butan-2-yl]-1,2,5-trimethylpyrrole-3-sulfonamide?
4-(azepane-1-carbonyl)-N-[(2R)-butan-2-yl]-1,2,5-trimethylpyrrole-3-sulfonamide has a molecular weight of 369.53 g/mol, XLogP of 2.73, 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)-N-[(2R)-butan-2-yl]-1,2,5-trimethylpyrrole-3-sulfonamide is sourced from PubChem (CID 92715746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).