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

C19H29N5O3S — CID 92890058

IUPAC(3S)-N-butyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
SMILESCCCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)nnn3CCC)C1
InChIInChI=1S/C19H29N5O3S/c1-3-5-10-20-19(25)15-7-6-12-23(14-15)28(26,27)16-8-9-18-17(13-16)21-22-24(18)11-4-2/h8-9,13,15H,3-7,10-12,14H2,1-2H3,(H,20,25)/t15-/m0/s1
InChIKeyVHYBGFJTBIPVNE-HNNXBMFYSA-N
MW407.54 g/mol
LogP2.16
Rot. Bonds8

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

(3S)-N-butyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 92890058) has the molecular formula C19H29N5O3S and a molecular weight of 407.54 g/mol. Its IUPAC name is (3S)-N-butyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-butyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
PubChem CID92890058
Molecular FormulaC19H29N5O3S
Molecular Weight407.54 g/mol
Exact Mass407.20
IUPAC Name(3S)-N-butyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
SMILESCCCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)nnn3CCC)C1
InChIInChI=1S/C19H29N5O3S/c1-3-5-10-20-19(25)15-7-6-12-23(14-15)28(26,27)16-8-9-18-17(13-16)21-22-24(18)11-4-2/h8-9,13,15H,3-7,10-12,14H2,1-2H3,(H,20,25)/t15-/m0/s1
InChIKeyVHYBGFJTBIPVNE-HNNXBMFYSA-N
XLogP2.16
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-(3-methoxypropyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92890056
N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 46330210
N-butyl-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 50787500
(3S)-N-cyclohexyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92871219
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-[3-(diethylamino)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 50787540
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-3-carboxamide
CID 92890180
(3R)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-3-carboxamide
CID 92890179
N-butyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide
CID 50787443
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-propan-2-ylpiperidine-3-carboxamide
CID 50787460
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 46330226

Frequently Asked Questions

What is the IUPAC name of (3S)-N-butyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-butyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide (CID 92890058) is (3S)-N-butyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-butyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-butyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide is CCCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)nnn3CCC)C1.
What is the InChIKey of (3S)-N-butyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is VHYBGFJTBIPVNE-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29N5O3S/c1-3-5-10-20-19(25)15-7-6-12-23(14-15)28(26,27)16-8-9-18-17(13-16)21-22-24(18)11-4-2/h8-9,13,15H,3-7,10-12,14H2,1-2H3,(H,20,25)/t15-/m0/s1.
What are the key properties of (3S)-N-butyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
(3S)-N-butyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-butyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 92890058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).