(3S)-1-[3-(azepan-1-ylsulfonyl)benzoyl]piperidine-3-carboxamide

C19H27N3O4S — CID 9395607

IUPAC(3S)-1-[3-(azepan-1-ylsulfonyl)benzoyl]piperidine-3-carboxamide
SMILESNC(=O)[C@H]1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)C1
InChIInChI=1S/C19H27N3O4S/c20-18(23)16-8-6-10-21(14-16)19(24)15-7-5-9-17(13-15)27(25,26)22-11-3-1-2-4-12-22/h5,7,9,13,16H,1-4,6,8,10-12,14H2,(H2,20,23)/t16-/m0/s1
InChIKeyTYNHYGNSUYSUIN-INIZCTEOSA-N
MW393.51 g/mol
LogP1.59
Rot. Bonds4

About (3S)-1-[3-(azepan-1-ylsulfonyl)benzoyl]piperidine-3-carboxamide

(3S)-1-[3-(azepan-1-ylsulfonyl)benzoyl]piperidine-3-carboxamide (PubChem CID 9395607) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is (3S)-1-[3-(azepan-1-ylsulfonyl)benzoyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[3-(azepan-1-ylsulfonyl)benzoyl]piperidine-3-carboxamide
PubChem CID9395607
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Name(3S)-1-[3-(azepan-1-ylsulfonyl)benzoyl]piperidine-3-carboxamide
SMILESNC(=O)[C@H]1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)C1
InChIInChI=1S/C19H27N3O4S/c20-18(23)16-8-6-10-21(14-16)19(24)15-7-5-9-17(13-15)27(25,26)22-11-3-1-2-4-12-22/h5,7,9,13,16H,1-4,6,8,10-12,14H2,(H2,20,23)/t16-/m0/s1
InChIKeyTYNHYGNSUYSUIN-INIZCTEOSA-N
XLogP1.59
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510
[3-(1-aminoethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 119595891
[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287
[3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24627712
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 119638414
1-[4-[3-(3-methylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 18280417
[(3S)-3-methylpiperidin-1-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 8764281
1-[1-(benzenesulfonyl)piperidine-4-carbonyl]piperidine-3-carboxamide
CID 42910389
[3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone
CID 39442346
[2-(aminomethyl)piperidin-1-yl]-[3-(azepan-1-ylsulfonyl)phenyl]methanone
CID 119467046
azetidin-1-yl-[3-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]sulfonylphenyl]methanone
CID 99940561
(4-phenylpiperidin-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 24660134

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(azepan-1-ylsulfonyl)benzoyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[3-(azepan-1-ylsulfonyl)benzoyl]piperidine-3-carboxamide (CID 9395607) is (3S)-1-[3-(azepan-1-ylsulfonyl)benzoyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[3-(azepan-1-ylsulfonyl)benzoyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[3-(azepan-1-ylsulfonyl)benzoyl]piperidine-3-carboxamide is NC(=O)[C@H]1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)C1.
What is the InChIKey of (3S)-1-[3-(azepan-1-ylsulfonyl)benzoyl]piperidine-3-carboxamide?
The InChIKey is TYNHYGNSUYSUIN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27N3O4S/c20-18(23)16-8-6-10-21(14-16)19(24)15-7-5-9-17(13-15)27(25,26)22-11-3-1-2-4-12-22/h5,7,9,13,16H,1-4,6,8,10-12,14H2,(H2,20,23)/t16-/m0/s1.
What are the key properties of (3S)-1-[3-(azepan-1-ylsulfonyl)benzoyl]piperidine-3-carboxamide?
(3S)-1-[3-(azepan-1-ylsulfonyl)benzoyl]piperidine-3-carboxamide has a molecular weight of 393.51 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(azepan-1-ylsulfonyl)benzoyl]piperidine-3-carboxamide is sourced from PubChem (CID 9395607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).