(2R)-N-cyclohexyl-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octane-6-sulfonamide

C21H35N5O2S — CID 95618343

IUPAC(2R)-N-cyclohexyl-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octane-6-sulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)N1CCC2(CC1)C[C@H]2c1nnc2n1CCCCC2
InChIInChI=1S/C21H35N5O2S/c1-24(17-8-4-2-5-9-17)29(27,28)25-14-11-21(12-15-25)16-18(21)20-23-22-19-10-6-3-7-13-26(19)20/h17-18H,2-16H2,1H3/t18-/m0/s1
InChIKeyKBTGLEOTGVCDHK-SFHVURJKSA-N
MW421.61 g/mol
LogP3.08
Rot. Bonds4

About (2R)-N-cyclohexyl-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octane-6-sulfonamide

(2R)-N-cyclohexyl-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octane-6-sulfonamide (PubChem CID 95618343) has the molecular formula C21H35N5O2S and a molecular weight of 421.61 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octane-6-sulfonamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octane-6-sulfonamide
PubChem CID95618343
Molecular FormulaC21H35N5O2S
Molecular Weight421.61 g/mol
Exact Mass421.25
IUPAC Name(2R)-N-cyclohexyl-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octane-6-sulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)N1CCC2(CC1)C[C@H]2c1nnc2n1CCCCC2
InChIInChI=1S/C21H35N5O2S/c1-24(17-8-4-2-5-9-17)29(27,28)25-14-11-21(12-15-25)16-18(21)20-23-22-19-10-6-3-7-13-26(19)20/h17-18H,2-16H2,1H3/t18-/m0/s1
InChIKeyKBTGLEOTGVCDHK-SFHVURJKSA-N
XLogP3.08
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-N-cyclohexyl-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octane-6-sulfonamide with MolForge

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Related Compounds

3-[(2R)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 95618207
3-[[[cyclohexyl(methyl)sulfamoyl]amino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71898327
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
N-methyl-N-(4-oxocyclohexyl)pyrrolidine-1-sulfonamide
CID 79119914
(2R)-N,N-diethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-sulfonamide
CID 94061295
3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-sulfonyl fluoride
CID 146094303
3-fluoro-4-[[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile
CID 95618294
3-(3-methylphenyl)-5-[[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole
CID 95618315
N,N-dimethyl-3-[(2S)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-sulfonamide
CID 92622083
N,N-dimethyl-3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-sulfonamide
CID 110263118
N-methyl-N-(4-methylcyclohexyl)pyrrolidine-1-sulfonamide
CID 128925390
N-cyclohexyl-4-hydroxy-N,3-dimethylpiperidine-1-sulfonamide
CID 114680633

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octane-6-sulfonamide?
The IUPAC name of (2R)-N-cyclohexyl-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octane-6-sulfonamide (CID 95618343) is (2R)-N-cyclohexyl-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octane-6-sulfonamide.
What is the SMILES notation for (2R)-N-cyclohexyl-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octane-6-sulfonamide?
The canonical SMILES for (2R)-N-cyclohexyl-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octane-6-sulfonamide is CN(C1CCCCC1)S(=O)(=O)N1CCC2(CC1)C[C@H]2c1nnc2n1CCCCC2.
What is the InChIKey of (2R)-N-cyclohexyl-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octane-6-sulfonamide?
The InChIKey is KBTGLEOTGVCDHK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H35N5O2S/c1-24(17-8-4-2-5-9-17)29(27,28)25-14-11-21(12-15-25)16-18(21)20-23-22-19-10-6-3-7-13-26(19)20/h17-18H,2-16H2,1H3/t18-/m0/s1.
What are the key properties of (2R)-N-cyclohexyl-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octane-6-sulfonamide?
(2R)-N-cyclohexyl-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octane-6-sulfonamide has a molecular weight of 421.61 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octane-6-sulfonamide is sourced from PubChem (CID 95618343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).