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

C20H22N4O3S2 — CID 40942880

IUPACN-[4-[(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
SMILESCc1nnc(S[C@@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)n1Cc1ccccc1
InChIInChI=1S/C20H22N4O3S2/c1-14(19(25)17-9-11-18(12-10-17)23-29(3,26)27)28-20-22-21-15(2)24(20)13-16-7-5-4-6-8-16/h4-12,14,23H,13H2,1-3H3/t14-/m0/s1
InChIKeyUORNOEOXADLUEL-AWEZNQCLSA-N
MW430.56 g/mol
LogP3.37
Rot. Bonds8

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

N-[4-[(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide (PubChem CID 40942880) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is N-[4-[(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
PubChem CID40942880
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC NameN-[4-[(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
SMILESCc1nnc(S[C@@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)n1Cc1ccccc1
InChIInChI=1S/C20H22N4O3S2/c1-14(19(25)17-9-11-18(12-10-17)23-29(3,26)27)28-20-22-21-15(2)24(20)13-16-7-5-4-6-8-16/h4-12,14,23H,13H2,1-3H3/t14-/m0/s1
InChIKeyUORNOEOXADLUEL-AWEZNQCLSA-N
XLogP3.37
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7442616
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-chlorophenyl)propan-1-one
CID 2129147
(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2530376
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 1151556
N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 43023340
N-[4-[(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 40953335
N-[4-[2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 112774497
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4815371
(2S)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 2669266
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylpropanamide
CID 2439999
N-[4-[(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 25356426
N-[4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanoyl]phenyl]methanesulfonamide
CID 43023545

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide (CID 40942880) is N-[4-[(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide is Cc1nnc(S[C@@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)n1Cc1ccccc1.
What is the InChIKey of N-[4-[(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide?
The InChIKey is UORNOEOXADLUEL-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-14(19(25)17-9-11-18(12-10-17)23-29(3,26)27)28-20-22-21-15(2)24(20)13-16-7-5-4-6-8-16/h4-12,14,23H,13H2,1-3H3/t14-/m0/s1.
What are the key properties of N-[4-[(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide?
N-[4-[(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide has a molecular weight of 430.56 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide is sourced from PubChem (CID 40942880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).