(3S)-N-cyclohexyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide

C21H31N5O3S — CID 92871219

IUPAC(3S)-N-cyclohexyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
SMILESCCCn1nnc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NC4CCCCC4)C3)ccc21
InChIInChI=1S/C21H31N5O3S/c1-2-12-26-20-11-10-18(14-19(20)23-24-26)30(28,29)25-13-6-7-16(15-25)21(27)22-17-8-4-3-5-9-17/h10-11,14,16-17H,2-9,12-13,15H2,1H3,(H,22,27)/t16-/m0/s1
InChIKeyXKGYXAVJXBYROM-INIZCTEOSA-N
MW433.58 g/mol
LogP2.69
Rot. Bonds6

About (3S)-N-cyclohexyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide

(3S)-N-cyclohexyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 92871219) has the molecular formula C21H31N5O3S and a molecular weight of 433.58 g/mol. Its IUPAC name is (3S)-N-cyclohexyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-cyclohexyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
PubChem CID92871219
Molecular FormulaC21H31N5O3S
Molecular Weight433.58 g/mol
Exact Mass433.21
IUPAC Name(3S)-N-cyclohexyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
SMILESCCCn1nnc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NC4CCCCC4)C3)ccc21
InChIInChI=1S/C21H31N5O3S/c1-2-12-26-20-11-10-18(14-19(20)23-24-26)30(28,29)25-13-6-7-16(15-25)21(27)22-17-8-4-3-5-9-17/h10-11,14,16-17H,2-9,12-13,15H2,1H3,(H,22,27)/t16-/m0/s1
InChIKeyXKGYXAVJXBYROM-INIZCTEOSA-N
XLogP2.69
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
(3S)-N-(3-methoxypropyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92890056
N-cycloheptyl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077600
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-propan-2-ylpiperidine-3-carboxamide
CID 50787460
(3S)-N-cycloheptyl-1-(1-methylindol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92712238
N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 46330249
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 46330226
N-(3-methylbutyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 50787612
N-butyl-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 50787500
(3S)-N-cycloheptyl-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9268767
(2S)-N-(4-chlorophenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 92890332

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclohexyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-cyclohexyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide (CID 92871219) is (3S)-N-cyclohexyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-cyclohexyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-cyclohexyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide is CCCn1nnc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NC4CCCCC4)C3)ccc21.
What is the InChIKey of (3S)-N-cyclohexyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is XKGYXAVJXBYROM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H31N5O3S/c1-2-12-26-20-11-10-18(14-19(20)23-24-26)30(28,29)25-13-6-7-16(15-25)21(27)22-17-8-4-3-5-9-17/h10-11,14,16-17H,2-9,12-13,15H2,1H3,(H,22,27)/t16-/m0/s1.
What are the key properties of (3S)-N-cyclohexyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
(3S)-N-cyclohexyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 433.58 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclohexyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 92871219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).