(2R)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide

C20H32N3O3S+ — CID 9110381

IUPAC(2R)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[NH+]1CCCCCC1
InChIInChI=1S/C20H31N3O3S/c1-17(22-13-5-2-3-6-14-22)20(24)21-18-9-11-19(12-10-18)27(25,26)23-15-7-4-8-16-23/h9-12,17H,2-8,13-16H2,1H3,(H,21,24)/p+1/t17-/m1/s1
InChIKeyXCSIUFFQVWKDBQ-QGZVFWFLSA-O
MW394.56 g/mol
LogP1.65
Rot. Bonds5

About (2R)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide

(2R)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide (PubChem CID 9110381) has the molecular formula C20H32N3O3S+ and a molecular weight of 394.56 g/mol. Its IUPAC name is (2R)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
PubChem CID9110381
Molecular FormulaC20H32N3O3S+
Molecular Weight394.56 g/mol
Exact Mass394.22
IUPAC Name(2R)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[NH+]1CCCCCC1
InChIInChI=1S/C20H31N3O3S/c1-17(22-13-5-2-3-6-14-22)20(24)21-18-9-11-19(12-10-18)27(25,26)23-15-7-4-8-16-23/h9-12,17H,2-8,13-16H2,1H3,(H,21,24)/p+1/t17-/m1/s1
InChIKeyXCSIUFFQVWKDBQ-QGZVFWFLSA-O
XLogP1.65
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7858760
(2R)-2-chloro-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2113251
(2R)-2-chloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2369628
(2S)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 9267789
(2R)-N-(4-acetylphenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanamide
CID 8004143
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(4-methoxyphenyl)propanamide
CID 9493902
(2S)-2-cyclopentylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7825678
(2R)-2-piperazin-1-yl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 172616564
(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 2656181
(2R)-N-phenyl-2-piperidin-1-ium-1-ylpropanamide
CID 7999786
cyclooctyl-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium
CID 7509633
2-phenoxy-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2948246

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of (2R)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide (CID 9110381) is (2R)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2R)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2R)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide is C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[NH+]1CCCCCC1.
What is the InChIKey of (2R)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is XCSIUFFQVWKDBQ-QGZVFWFLSA-O. The full InChI is InChI=1S/C20H31N3O3S/c1-17(22-13-5-2-3-6-14-22)20(24)21-18-9-11-19(12-10-18)27(25,26)23-15-7-4-8-16-23/h9-12,17H,2-8,13-16H2,1H3,(H,21,24)/p+1/t17-/m1/s1.
What are the key properties of (2R)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide?
(2R)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 394.56 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 9110381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).