N-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]methanesulfonamide

C17H22N6O3S — CID 171159172

IUPACN-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]methanesulfonamide
SMILESCc1nc([C@H]2CC[C@@H](O)[C@H](NS(C)(=O)=O)C2)n(-c2nc3ccccc3[nH]2)n1
InChIInChI=1S/C17H22N6O3S/c1-10-18-16(11-7-8-15(24)14(9-11)22-27(2,25)26)23(21-10)17-19-12-5-3-4-6-13(12)20-17/h3-6,11,14-15,22,24H,7-9H2,1-2H3,(H,19,20)/t11-,14+,15+/m0/s1
InChIKeyZSDNOYFIYKXFHY-NILFDRSVSA-N
MW390.47 g/mol
LogP1.00
Rot. Bonds4

About N-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]methanesulfonamide

N-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]methanesulfonamide (PubChem CID 171159172) has the molecular formula C17H22N6O3S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]methanesulfonamide
PubChem CID171159172
Molecular FormulaC17H22N6O3S
Molecular Weight390.47 g/mol
Exact Mass390.15
IUPAC NameN-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]methanesulfonamide
SMILESCc1nc([C@H]2CC[C@@H](O)[C@H](NS(C)(=O)=O)C2)n(-c2nc3ccccc3[nH]2)n1
InChIInChI=1S/C17H22N6O3S/c1-10-18-16(11-7-8-15(24)14(9-11)22-27(2,25)26)23(21-10)17-19-12-5-3-4-6-13(12)20-17/h3-6,11,14-15,22,24H,7-9H2,1-2H3,(H,19,20)/t11-,14+,15+/m0/s1
InChIKeyZSDNOYFIYKXFHY-NILFDRSVSA-N
XLogP1.00
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-phenylurea
CID 171159214
1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-(3-methoxyphenyl)urea
CID 171159216
N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]methanesulfonamide
CID 171159165
(1R,2R,4S)-2-amino-4-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]cyclopentan-1-ol;hydrochloride
CID 155939196
(1R,2R,4S)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)-2-[(1-methylpiperidin-4-yl)amino]cyclohexan-1-ol
CID 171159218
2-[5-cyclopropyl-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]-1H-benzimidazole
CID 74250381
1-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propan-2-ylurea
CID 171159204
2-[5-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-1-(1H-benzimidazol-2-yl)-1,2,4-triazol-3-yl]acetamide;acetic acid
CID 155939332
2-[(1R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole
CID 166910996
N-[2-(1H-benzimidazol-2-yl)-5-methylpyrazol-3-yl]-4-methylbenzenesulfonamide
CID 2426865
N-[1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 90650377
N-[2-(1H-benzimidazol-2-yl)-5-methylpyrazol-3-yl]-3-cyclopentylpropanamide
CID 4013933

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]methanesulfonamide?
The IUPAC name of N-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]methanesulfonamide (CID 171159172) is N-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]methanesulfonamide?
The canonical SMILES for N-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]methanesulfonamide is Cc1nc([C@H]2CC[C@@H](O)[C@H](NS(C)(=O)=O)C2)n(-c2nc3ccccc3[nH]2)n1.
What is the InChIKey of N-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]methanesulfonamide?
The InChIKey is ZSDNOYFIYKXFHY-NILFDRSVSA-N. The full InChI is InChI=1S/C17H22N6O3S/c1-10-18-16(11-7-8-15(24)14(9-11)22-27(2,25)26)23(21-10)17-19-12-5-3-4-6-13(12)20-17/h3-6,11,14-15,22,24H,7-9H2,1-2H3,(H,19,20)/t11-,14+,15+/m0/s1.
What are the key properties of N-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]methanesulfonamide?
N-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]methanesulfonamide has a molecular weight of 390.47 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]methanesulfonamide is sourced from PubChem (CID 171159172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).