N-cyclohexyl-N-methyl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]benzenesulfonamide

C26H37N5O3S — CID 55488823

IUPACN-cyclohexyl-N-methyl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]benzenesulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N2CCCC(c3nnc4n3CCCCC4)C2)cc1
InChIInChI=1S/C26H37N5O3S/c1-29(22-10-4-2-5-11-22)35(33,34)23-15-13-20(14-16-23)26(32)30-17-8-9-21(19-30)25-28-27-24-12-6-3-7-18-31(24)25/h13-16,21-22H,2-12,17-19H2,1H3
InChIKeyQTGCDZCWBBVZHS-UHFFFAOYSA-N
MW499.68 g/mol
LogP3.98
Rot. Bonds5

About N-cyclohexyl-N-methyl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]benzenesulfonamide

N-cyclohexyl-N-methyl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]benzenesulfonamide (PubChem CID 55488823) has the molecular formula C26H37N5O3S and a molecular weight of 499.68 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclohexyl-N-methyl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]benzenesulfonamide
PubChem CID55488823
Molecular FormulaC26H37N5O3S
Molecular Weight499.68 g/mol
Exact Mass499.26
IUPAC NameN-cyclohexyl-N-methyl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]benzenesulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N2CCCC(c3nnc4n3CCCCC4)C2)cc1
InChIInChI=1S/C26H37N5O3S/c1-29(22-10-4-2-5-11-22)35(33,34)23-15-13-20(14-16-23)26(32)30-17-8-9-21(19-30)25-28-27-24-12-6-3-7-18-31(24)25/h13-16,21-22H,2-12,17-19H2,1H3
InChIKeyQTGCDZCWBBVZHS-UHFFFAOYSA-N
XLogP3.98
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

phenyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74659521
(4-methoxyphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74614299
(4-phenylphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 16613326
[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 134003158
[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 31403281
(3,5-dichlorophenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 134002979
N-cyclohexyl-N-methyl-4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55468843
(3S)-1-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]-N-phenylpiperidine-3-carboxamide
CID 27745975
4-(4-aminopiperidine-1-carbonyl)-N-cyclohexyl-N-methylbenzenesulfonamide
CID 119375160
N-cyclohexyl-N-methyl-4-(piperazine-1-carbonyl)benzenesulfonamide
CID 119402234
[4-(oxolan-2-ylmethoxy)phenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 55556391
N,4-dimethyl-N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 55488629

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-methyl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-cyclohexyl-N-methyl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]benzenesulfonamide (CID 55488823) is N-cyclohexyl-N-methyl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-cyclohexyl-N-methyl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-cyclohexyl-N-methyl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]benzenesulfonamide is CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N2CCCC(c3nnc4n3CCCCC4)C2)cc1.
What is the InChIKey of N-cyclohexyl-N-methyl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]benzenesulfonamide?
The InChIKey is QTGCDZCWBBVZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O3S/c1-29(22-10-4-2-5-11-22)35(33,34)23-15-13-20(14-16-23)26(32)30-17-8-9-21(19-30)25-28-27-24-12-6-3-7-18-31(24)25/h13-16,21-22H,2-12,17-19H2,1H3.
What are the key properties of N-cyclohexyl-N-methyl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]benzenesulfonamide?
N-cyclohexyl-N-methyl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]benzenesulfonamide has a molecular weight of 499.68 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methyl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 55488823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).