N-butyl-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide

C19H29N5O3S — CID 50787500

IUPACN-butyl-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)nnn3C(C)C)C1
InChIInChI=1S/C19H29N5O3S/c1-4-5-10-20-19(25)15-7-6-11-23(13-15)28(26,27)16-8-9-18-17(12-16)21-22-24(18)14(2)3/h8-9,12,14-15H,4-7,10-11,13H2,1-3H3,(H,20,25)
InChIKeyVGWVFIHAOKSARH-UHFFFAOYSA-N
MW407.54 g/mol
LogP2.33
Rot. Bonds7

About N-butyl-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide

N-butyl-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 50787500) has the molecular formula C19H29N5O3S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-butyl-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
PubChem CID50787500
Molecular FormulaC19H29N5O3S
Molecular Weight407.54 g/mol
Exact Mass407.20
IUPAC NameN-butyl-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)nnn3C(C)C)C1
InChIInChI=1S/C19H29N5O3S/c1-4-5-10-20-19(25)15-7-6-11-23(13-15)28(26,27)16-8-9-18-17(12-16)21-22-24(18)14(2)3/h8-9,12,14-15H,4-7,10-11,13H2,1-3H3,(H,20,25)
InChIKeyVGWVFIHAOKSARH-UHFFFAOYSA-N
XLogP2.33
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 52.33
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

N-[3-(diethylamino)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 50787540
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
(3S)-N-butyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92890058
N-[2-(1H-imidazol-5-yl)ethyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 50787347
(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
1-[(3R)-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxamide
CID 92890089
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-propan-2-ylpiperidine-3-carboxamide
CID 50787460
N-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 3214843
(3S)-N-cyclohexyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92871219
(3S)-1-(benzenesulfonyl)-N-pentylpiperidine-3-carboxamide
CID 38767342

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-butyl-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide (CID 50787500) is N-butyl-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-butyl-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-butyl-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide is CCCCNC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)nnn3C(C)C)C1.
What is the InChIKey of N-butyl-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is VGWVFIHAOKSARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3S/c1-4-5-10-20-19(25)15-7-6-11-23(13-15)28(26,27)16-8-9-18-17(12-16)21-22-24(18)14(2)3/h8-9,12,14-15H,4-7,10-11,13H2,1-3H3,(H,20,25).
What are the key properties of N-butyl-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
N-butyl-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 50787500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).