N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2,4,5-trimethylbenzenesulfonamide

C15H25NO3S2 — CID 95984441

IUPACN-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2,4,5-trimethylbenzenesulfonamide
SMILESCSCC[C@](C)(O)CNS(=O)(=O)c1cc(C)c(C)cc1C
InChIInChI=1S/C15H25NO3S2/c1-11-8-13(3)14(9-12(11)2)21(18,19)16-10-15(4,17)6-7-20-5/h8-9,16-17H,6-7,10H2,1-5H3/t15-/m0/s1
InChIKeyASJNFGPBTPTZAZ-HNNXBMFYSA-N
MW331.50 g/mol
LogP2.39
Rot. Bonds7

About N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2,4,5-trimethylbenzenesulfonamide

N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2,4,5-trimethylbenzenesulfonamide (PubChem CID 95984441) has the molecular formula C15H25NO3S2 and a molecular weight of 331.50 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2,4,5-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2,4,5-trimethylbenzenesulfonamide
PubChem CID95984441
Molecular FormulaC15H25NO3S2
Molecular Weight331.50 g/mol
Exact Mass331.13
IUPAC NameN-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2,4,5-trimethylbenzenesulfonamide
SMILESCSCC[C@](C)(O)CNS(=O)(=O)c1cc(C)c(C)cc1C
InChIInChI=1S/C15H25NO3S2/c1-11-8-13(3)14(9-12(11)2)21(18,19)16-10-15(4,17)6-7-20-5/h8-9,16-17H,6-7,10H2,1-5H3/t15-/m0/s1
InChIKeyASJNFGPBTPTZAZ-HNNXBMFYSA-N
XLogP2.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)benzenesulfonamide
CID 71787335
N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzenesulfonamide
CID 95984417
2-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4,5-dimethylbenzenesulfonamide
CID 106249745
3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 106244678
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methylbenzenesulfonamide
CID 103835619
(E)-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-phenylethenesulfonamide
CID 95984419
5-(ethylaminomethyl)-2,4-dimethyl-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 106066290
1-(3,4-dimethylphenyl)-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea
CID 95984553
N-(2-hydroxy-2-methylbutyl)-2,4-dimethylbenzenesulfonamide
CID 65113169
N-(2-hydroxypropyl)-2,4,5-trimethylbenzenesulfonamide
CID 43845575
2,4-dimethyl-N-(2-methylsulfanylethyl)-5-(propylaminomethyl)benzenesulfonamide
CID 106063487
N-(2-hydroxy-4-methoxy-2-methylbutyl)-3,4-dimethylbenzenesulfonamide
CID 103835050

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2,4,5-trimethylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2,4,5-trimethylbenzenesulfonamide (CID 95984441) is N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2,4,5-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2,4,5-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2,4,5-trimethylbenzenesulfonamide is CSCC[C@](C)(O)CNS(=O)(=O)c1cc(C)c(C)cc1C.
What is the InChIKey of N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2,4,5-trimethylbenzenesulfonamide?
The InChIKey is ASJNFGPBTPTZAZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H25NO3S2/c1-11-8-13(3)14(9-12(11)2)21(18,19)16-10-15(4,17)6-7-20-5/h8-9,16-17H,6-7,10H2,1-5H3/t15-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2,4,5-trimethylbenzenesulfonamide?
N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2,4,5-trimethylbenzenesulfonamide has a molecular weight of 331.50 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2,4,5-trimethylbenzenesulfonamide is sourced from PubChem (CID 95984441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).