N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide

C19H26N4O3S2 — CID 43023340

IUPACN-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
SMILESCc1nnc(SC(C)C(=O)c2ccc(NS(C)(=O)=O)cc2)n1C1CCCCC1
InChIInChI=1S/C19H26N4O3S2/c1-13(18(24)15-9-11-16(12-10-15)22-28(3,25)26)27-19-21-20-14(2)23(19)17-7-5-4-6-8-17/h9-13,17,22H,4-8H2,1-3H3
InChIKeyRAXAUUUVXNJOBJ-UHFFFAOYSA-N
MW422.58 g/mol
LogP3.83
Rot. Bonds7

About N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide

N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide (PubChem CID 43023340) has the molecular formula C19H26N4O3S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
PubChem CID43023340
Molecular FormulaC19H26N4O3S2
Molecular Weight422.58 g/mol
Exact Mass422.14
IUPAC NameN-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
SMILESCc1nnc(SC(C)C(=O)c2ccc(NS(C)(=O)=O)cc2)n1C1CCCCC1
InChIInChI=1S/C19H26N4O3S2/c1-13(18(24)15-9-11-16(12-10-15)22-28(3,25)26)27-19-21-20-14(2)23(19)17-7-5-4-6-8-17/h9-13,17,22H,4-8H2,1-3H3
InChIKeyRAXAUUUVXNJOBJ-UHFFFAOYSA-N
XLogP3.83
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide with MolForge

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Related Compounds

N-[4-[(2R)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 9457484
(2S)-1-(4-bromophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7416859
N-[4-[(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]acetamide
CID 8723572
N-[4-[(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 8723646
N-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 51318267
N-(4-acetylphenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42981296
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 16516688
N-[4-[(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 40942880
N-[4-[(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 40953335
(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 7416920
(2R)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide
CID 39967243
N-cyclohexyl-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 55311486

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide (CID 43023340) is N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide is Cc1nnc(SC(C)C(=O)c2ccc(NS(C)(=O)=O)cc2)n1C1CCCCC1.
What is the InChIKey of N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide?
The InChIKey is RAXAUUUVXNJOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S2/c1-13(18(24)15-9-11-16(12-10-15)22-28(3,25)26)27-19-21-20-14(2)23(19)17-7-5-4-6-8-17/h9-13,17,22H,4-8H2,1-3H3.
What are the key properties of N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide?
N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide has a molecular weight of 422.58 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide is sourced from PubChem (CID 43023340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).