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

C23H36N6O3S — CID 46330249

IUPACN-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
SMILESCCCn1nnc2cc(S(=O)(=O)N3CCCCC3C(=O)NCCN3CCCCCC3)ccc21
InChIInChI=1S/C23H36N6O3S/c1-2-13-28-21-11-10-19(18-20(21)25-26-28)33(31,32)29-16-8-5-9-22(29)23(30)24-12-17-27-14-6-3-4-7-15-27/h10-11,18,22H,2-9,12-17H2,1H3,(H,24,30)
InChIKeyFMVDJOAUMUMHNF-UHFFFAOYSA-N
MW476.65 g/mol
LogP2.38
Rot. Bonds8

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

N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide (PubChem CID 46330249) 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-2-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
PubChem CID46330249
Molecular FormulaC23H36N6O3S
Molecular Weight476.65 g/mol
Exact Mass476.26
IUPAC NameN-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
SMILESCCCn1nnc2cc(S(=O)(=O)N3CCCCC3C(=O)NCCN3CCCCCC3)ccc21
InChIInChI=1S/C23H36N6O3S/c1-2-13-28-21-11-10-19(18-20(21)25-26-28)33(31,32)29-16-8-5-9-22(29)23(30)24-12-17-27-14-6-3-4-7-15-27/h10-11,18,22H,2-9,12-17H2,1H3,(H,24,30)
InChIKeyFMVDJOAUMUMHNF-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-methylbutyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 50787612
N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 46330210
N-[(5-methylfuran-2-yl)methyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 46330248
(2S)-N-(4-chlorophenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 92890332
N-[(2-methoxyphenyl)methyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 50787355
N-butyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide
CID 50787443
N-(5-chloro-2-methylphenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 50787431
(2R)-N-(3-methoxyphenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 92890327
N-benzyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
CID 50787447
(2R)-N-benzyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
CID 92890289
(3S)-N-butyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92890058
N-[(4-fluorophenyl)methyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
CID 50787630

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide (CID 46330249) is N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide is CCCn1nnc2cc(S(=O)(=O)N3CCCCC3C(=O)NCCN3CCCCCC3)ccc21.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide?
The InChIKey is FMVDJOAUMUMHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O3S/c1-2-13-28-21-11-10-19(18-20(21)25-26-28)33(31,32)29-16-8-5-9-22(29)23(30)24-12-17-27-14-6-3-4-7-15-27/h10-11,18,22H,2-9,12-17H2,1H3,(H,24,30).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide?
N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide has a molecular weight of 476.65 g/mol, XLogP of 2.38, 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-2-carboxamide is sourced from PubChem (CID 46330249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).