(1S,3R,4R)-4-(methanesulfonamido)-3-methoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexane-1-carboxamide

C13H23N5O4S — CID 162625671

IUPAC(1S,3R,4R)-4-(methanesulfonamido)-3-methoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexane-1-carboxamide
SMILESCO[C@@H]1C[C@@H](C(=O)NCCn2cncn2)CC[C@H]1NS(C)(=O)=O
InChIInChI=1S/C13H23N5O4S/c1-22-12-7-10(3-4-11(12)17-23(2,20)21)13(19)15-5-6-18-9-14-8-16-18/h8-12,17H,3-7H2,1-2H3,(H,15,19)/t10-,11+,12+/m0/s1
InChIKeyCQIVACSTCMDACU-QJPTWQEYSA-N
MW345.43 g/mol
LogP-0.87
Rot. Bonds7

About (1S,3R,4R)-4-(methanesulfonamido)-3-methoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexane-1-carboxamide

(1S,3R,4R)-4-(methanesulfonamido)-3-methoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexane-1-carboxamide (PubChem CID 162625671) has the molecular formula C13H23N5O4S and a molecular weight of 345.43 g/mol. Its IUPAC name is (1S,3R,4R)-4-(methanesulfonamido)-3-methoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-4-(methanesulfonamido)-3-methoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexane-1-carboxamide
PubChem CID162625671
Molecular FormulaC13H23N5O4S
Molecular Weight345.43 g/mol
Exact Mass345.15
IUPAC Name(1S,3R,4R)-4-(methanesulfonamido)-3-methoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexane-1-carboxamide
SMILESCO[C@@H]1C[C@@H](C(=O)NCCn2cncn2)CC[C@H]1NS(C)(=O)=O
InChIInChI=1S/C13H23N5O4S/c1-22-12-7-10(3-4-11(12)17-23(2,20)21)13(19)15-5-6-18-9-14-8-16-18/h8-12,17H,3-7H2,1-2H3,(H,15,19)/t10-,11+,12+/m0/s1
InChIKeyCQIVACSTCMDACU-QJPTWQEYSA-N
XLogP-0.87
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R,2R,5S)-2-methoxy-5-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]cyclohexyl]-5-methyl-2H-triazole-4-carboxamide
CID 162633949
(1R,3R,4S)-4-hydroxy-3-methoxy-N-(2-pyrazol-1-ylethyl)cyclohexane-1-carboxamide
CID 135105960
(1S,3R,4R)-4-(methanesulfonamido)-3-methoxy-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexane-1-carboxamide
CID 163315676
N-[(1R,2R,4S)-2-methoxy-4-(2-pyrazol-1-ylethylcarbamoyl)cyclohexyl]-6-oxo-1H-pyrazine-2-carboxamide
CID 162632981
(1S,3S,4S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(methanesulfonamido)-3-propoxycyclohexane-1-carboxamide
CID 162632069
N-[2-(1,2,4-triazol-1-yl)ethyl]methanesulfonamide
CID 155316060
(1S,3R,4R)-3-amino-4-methoxy-N-(3-pyrazol-1-ylpropyl)cyclohexane-1-carboxamide
CID 155508081
tert-butyl N-[2-(1,2,4-triazol-1-yl)ethyl]carbamate
CID 130752729
(1S,3R,4R)-4-(dimethylsulfamoylamino)-3-methoxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclohexane-1-carboxamide
CID 162630309
(1S,3R,4R)-3-methoxy-4-(phenylcarbamoylamino)-N-[3-(triazol-1-yl)propyl]cyclohexane-1-carboxamide
CID 162634607
N-[(3S,4R)-3-methoxyoxan-4-yl]-4-(1,2,4-triazol-1-yl)butanamide
CID 91770644
(2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]morpholine-2-carboxamide
CID 134707256

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-4-(methanesulfonamido)-3-methoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-4-(methanesulfonamido)-3-methoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexane-1-carboxamide (CID 162625671) is (1S,3R,4R)-4-(methanesulfonamido)-3-methoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-4-(methanesulfonamido)-3-methoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-4-(methanesulfonamido)-3-methoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexane-1-carboxamide is CO[C@@H]1C[C@@H](C(=O)NCCn2cncn2)CC[C@H]1NS(C)(=O)=O.
What is the InChIKey of (1S,3R,4R)-4-(methanesulfonamido)-3-methoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexane-1-carboxamide?
The InChIKey is CQIVACSTCMDACU-QJPTWQEYSA-N. The full InChI is InChI=1S/C13H23N5O4S/c1-22-12-7-10(3-4-11(12)17-23(2,20)21)13(19)15-5-6-18-9-14-8-16-18/h8-12,17H,3-7H2,1-2H3,(H,15,19)/t10-,11+,12+/m0/s1.
What are the key properties of (1S,3R,4R)-4-(methanesulfonamido)-3-methoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexane-1-carboxamide?
(1S,3R,4R)-4-(methanesulfonamido)-3-methoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexane-1-carboxamide has a molecular weight of 345.43 g/mol, XLogP of -0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-4-(methanesulfonamido)-3-methoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 162625671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).