N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide

C23H36N6O3S — CID 46330210

IUPACN-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
SMILESCCCn1nnc2cc(S(=O)(=O)N3CCCC(C(=O)NCCN4CCCCCC4)C3)ccc21
InChIInChI=1S/C23H36N6O3S/c1-2-12-29-22-10-9-20(17-21(22)25-26-29)33(31,32)28-15-7-8-19(18-28)23(30)24-11-16-27-13-5-3-4-6-14-27/h9-10,17,19H,2-8,11-16,18H2,1H3,(H,24,30)
InChIKeyNHGAFTNBVGEDJU-UHFFFAOYSA-N
MW476.65 g/mol
LogP2.23
Rot. Bonds8

About N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide

N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 46330210) has the molecular formula C23H36N6O3S and a molecular weight of 476.65 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
PubChem CID46330210
Molecular FormulaC23H36N6O3S
Molecular Weight476.65 g/mol
Exact Mass476.26
IUPAC NameN-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
SMILESCCCn1nnc2cc(S(=O)(=O)N3CCCC(C(=O)NCCN4CCCCCC4)C3)ccc21
InChIInChI=1S/C23H36N6O3S/c1-2-12-29-22-10-9-20(17-21(22)25-26-29)33(31,32)28-15-7-8-19(18-28)23(30)24-11-16-27-13-5-3-4-6-14-27/h9-10,17,19H,2-8,11-16,18H2,1H3,(H,24,30)
InChIKeyNHGAFTNBVGEDJU-UHFFFAOYSA-N
XLogP2.23
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(3S)-N-cyclohexyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92871219
N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 46330249
N-butyl-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 50787500
(3R)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-3-carboxamide
CID 92890179
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-3-carboxamide
CID 92890180
(3R)-1-(1-ethylindol-5-yl)sulfonyl-N-(2-piperidin-1-ylethyl)piperidine-3-carboxamide
CID 92751290
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
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 N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide (CID 46330210) is N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide is CCCn1nnc2cc(S(=O)(=O)N3CCCC(C(=O)NCCN4CCCCCC4)C3)ccc21.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is NHGAFTNBVGEDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O3S/c1-2-12-29-22-10-9-20(17-21(22)25-26-29)33(31,32)28-15-7-8-19(18-28)23(30)24-11-16-27-13-5-3-4-6-14-27/h9-10,17,19H,2-8,11-16,18H2,1H3,(H,24,30).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 476.65 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 46330210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).