(3S)-1-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]piperidine-3-carboxylic acid

C19H28N2O4S — CID 125445600

IUPAC(3S)-1-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C2CCN(CCS(=O)(=O)c3ccccc3)CC2)C1
InChIInChI=1S/C19H28N2O4S/c22-19(23)16-5-4-10-21(15-16)17-8-11-20(12-9-17)13-14-26(24,25)18-6-2-1-3-7-18/h1-3,6-7,16-17H,4-5,8-15H2,(H,22,23)/t16-/m0/s1
InChIKeyYQDNSXVTSUKLPO-INIZCTEOSA-N
MW380.51 g/mol
LogP1.72
Rot. Bonds6

About (3S)-1-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]piperidine-3-carboxylic acid

(3S)-1-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]piperidine-3-carboxylic acid (PubChem CID 125445600) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is (3S)-1-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]piperidine-3-carboxylic acid
PubChem CID125445600
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name(3S)-1-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C2CCN(CCS(=O)(=O)c3ccccc3)CC2)C1
InChIInChI=1S/C19H28N2O4S/c22-19(23)16-5-4-10-21(15-16)17-8-11-20(12-9-17)13-14-26(24,25)18-6-2-1-3-7-18/h1-3,6-7,16-17H,4-5,8-15H2,(H,22,23)/t16-/m0/s1
InChIKeyYQDNSXVTSUKLPO-INIZCTEOSA-N
XLogP1.72
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(benzenesulfonyl)ethyl]piperidine-4-carboxamide
CID 2821924
1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride
CID 117068077
1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid
CID 63031361
[(2R)-2-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]azepan-1-yl]-cyclopropylmethanone
CID 95327845
(3R)-N,N-diethyl-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 26458414
1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63005902
1-(1-methylpiperidin-4-yl)piperidine-3-carboxylic acid
CID 3162006
[(3S)-1-[1-(benzenesulfonyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95552892
N-cyclopropyl-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-3-carboxamide
CID 45232924
2-[4-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride
CID 24737034
(4-hydroxypiperidin-1-yl)-[(3S)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 95554424
(3S)-N-cyclopropyl-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 25298624

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]piperidine-3-carboxylic acid (CID 125445600) is (3S)-1-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C2CCN(CCS(=O)(=O)c3ccccc3)CC2)C1.
What is the InChIKey of (3S)-1-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]piperidine-3-carboxylic acid?
The InChIKey is YQDNSXVTSUKLPO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N2O4S/c22-19(23)16-5-4-10-21(15-16)17-8-11-20(12-9-17)13-14-26(24,25)18-6-2-1-3-7-18/h1-3,6-7,16-17H,4-5,8-15H2,(H,22,23)/t16-/m0/s1.
What are the key properties of (3S)-1-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]piperidine-3-carboxylic acid?
(3S)-1-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]piperidine-3-carboxylic acid has a molecular weight of 380.51 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 125445600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).