[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone

C17H24N2O3S — CID 2444296

IUPAC[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCCC1
InChIInChI=1S/C17H24N2O3S/c20-17(18-11-5-6-12-18)15-7-9-16(10-8-15)23(21,22)19-13-3-1-2-4-14-19/h7-10H,1-6,11-14H2
InChIKeyPMVAXCNOLZFKDB-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.49
Rot. Bonds3

About [4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone

[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 2444296) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is [4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID2444296
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCCC1
InChIInChI=1S/C17H24N2O3S/c20-17(18-11-5-6-12-18)15-7-9-16(10-8-15)23(21,22)19-13-3-1-2-4-14-19/h7-10H,1-6,11-14H2
InChIKeyPMVAXCNOLZFKDB-UHFFFAOYSA-N
XLogP2.49
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715
4-[4-(azepane-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 3228866
(4-methylsulfonylpiperidin-1-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 90585194
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
[4-(2-hydroxybenzoyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 55646192
(4-piperidin-1-ylsulfonylphenyl)-(4-prop-2-enylpiperazin-1-yl)methanone
CID 113072709
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510
(4-pyridin-1-ium-4-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 9228522
[4-(azepan-1-ylsulfonyl)phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 26173836
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone
CID 55906455
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 2330606

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone (CID 2444296) is [4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCCC1.
What is the InChIKey of [4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is PMVAXCNOLZFKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c20-17(18-11-5-6-12-18)15-7-9-16(10-8-15)23(21,22)19-13-3-1-2-4-14-19/h7-10H,1-6,11-14H2.
What are the key properties of [4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone?
[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 336.46 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 2444296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).