N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-1-methylpyrazole-4-sulfonamide

C14H22N6O3S — CID 171159164

IUPACN-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-1-methylpyrazole-4-sulfonamide
SMILESCc1nc([C@H]2CC[C@@H](O)[C@H](NS(=O)(=O)c3cnn(C)c3)C2)n(C)n1
InChIInChI=1S/C14H22N6O3S/c1-9-16-14(20(3)17-9)10-4-5-13(21)12(6-10)18-24(22,23)11-7-15-19(2)8-11/h7-8,10,12-13,18,21H,4-6H2,1-3H3/t10-,12+,13+/m0/s1
InChIKeyUSSURPZCLKXLFM-CYZMBNFOSA-N
MW354.44 g/mol
LogP-0.17
Rot. Bonds4

About N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-1-methylpyrazole-4-sulfonamide

N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 171159164) has the molecular formula C14H22N6O3S and a molecular weight of 354.44 g/mol. Its IUPAC name is N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-1-methylpyrazole-4-sulfonamide
PubChem CID171159164
Molecular FormulaC14H22N6O3S
Molecular Weight354.44 g/mol
Exact Mass354.15
IUPAC NameN-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-1-methylpyrazole-4-sulfonamide
SMILESCc1nc([C@H]2CC[C@@H](O)[C@H](NS(=O)(=O)c3cnn(C)c3)C2)n(C)n1
InChIInChI=1S/C14H22N6O3S/c1-9-16-14(20(3)17-9)10-4-5-13(21)12(6-10)18-24(22,23)11-7-15-19(2)8-11/h7-8,10,12-13,18,21H,4-6H2,1-3H3/t10-,12+,13+/m0/s1
InChIKeyUSSURPZCLKXLFM-CYZMBNFOSA-N
XLogP-0.17
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-1-methylpyrazole-4-sulfonamide (CID 171159164) is N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-1-methylpyrazole-4-sulfonamide is Cc1nc([C@H]2CC[C@@H](O)[C@H](NS(=O)(=O)c3cnn(C)c3)C2)n(C)n1.
What is the InChIKey of N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is USSURPZCLKXLFM-CYZMBNFOSA-N. The full InChI is InChI=1S/C14H22N6O3S/c1-9-16-14(20(3)17-9)10-4-5-13(21)12(6-10)18-24(22,23)11-7-15-19(2)8-11/h7-8,10,12-13,18,21H,4-6H2,1-3H3/t10-,12+,13+/m0/s1.
What are the key properties of N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-1-methylpyrazole-4-sulfonamide?
N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 354.44 g/mol, XLogP of -0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 171159164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).