(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-3-carboxamide

C23H33N5O4S — CID 92890180

IUPAC(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-3-carboxamide
SMILESCOCCn1nnc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCCC4=CCCCC4)C3)ccc21
InChIInChI=1S/C23H33N5O4S/c1-32-15-14-28-22-10-9-20(16-21(22)25-26-28)33(30,31)27-13-5-8-19(17-27)23(29)24-12-11-18-6-3-2-4-7-18/h6,9-10,16,19H,2-5,7-8,11-15,17H2,1H3,(H,24,29)/t19-/m0/s1
InChIKeyJHXHFNPUPJYYJQ-IBGZPJMESA-N
MW475.62 g/mol
LogP2.49
Rot. Bonds9

About (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-3-carboxamide

(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-3-carboxamide (PubChem CID 92890180) has the molecular formula C23H33N5O4S and a molecular weight of 475.62 g/mol. Its IUPAC name is (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-3-carboxamide
PubChem CID92890180
Molecular FormulaC23H33N5O4S
Molecular Weight475.62 g/mol
Exact Mass475.23
IUPAC Name(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-3-carboxamide
SMILESCOCCn1nnc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCCC4=CCCCC4)C3)ccc21
InChIInChI=1S/C23H33N5O4S/c1-32-15-14-28-22-10-9-20(16-21(22)25-26-28)33(30,31)27-13-5-8-19(17-27)23(29)24-12-11-18-6-3-2-4-7-18/h6,9-10,16,19H,2-5,7-8,11-15,17H2,1H3,(H,24,29)/t19-/m0/s1
InChIKeyJHXHFNPUPJYYJQ-IBGZPJMESA-N
XLogP2.49
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-3-carboxamide
CID 92890179
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 46330226
(3S)-N-(3-methoxypropyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92890056
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-propan-2-ylpiperidine-3-carboxamide
CID 50787460
N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 46330210
(3S)-N-butyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92890058
N-[2-(cyclohexen-1-yl)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077652
1-[1-[(2R)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
CID 92871168
N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 50787382
(3S)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92890108
N-butyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide
CID 50787443
N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 5111127

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-3-carboxamide (CID 92890180) is (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-3-carboxamide is COCCn1nnc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCCC4=CCCCC4)C3)ccc21.
What is the InChIKey of (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-3-carboxamide?
The InChIKey is JHXHFNPUPJYYJQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H33N5O4S/c1-32-15-14-28-22-10-9-20(16-21(22)25-26-28)33(30,31)27-13-5-8-19(17-27)23(29)24-12-11-18-6-3-2-4-7-18/h6,9-10,16,19H,2-5,7-8,11-15,17H2,1H3,(H,24,29)/t19-/m0/s1.
What are the key properties of (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-3-carboxamide?
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-3-carboxamide has a molecular weight of 475.62 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 92890180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).