N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-4-(2-methylpropoxy)benzenesulfonamide

C15H25NO4S2 — CID 97246570

IUPACN-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-4-(2-methylpropoxy)benzenesulfonamide
SMILESCS[C@H](CO)[C@H](C)NS(=O)(=O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C15H25NO4S2/c1-11(2)10-20-13-5-7-14(8-6-13)22(18,19)16-12(3)15(9-17)21-4/h5-8,11-12,15-17H,9-10H2,1-4H3/t12-,15+/m0/s1
InChIKeyYJONIBHDVVXKLS-SWLSCSKDSA-N
MW347.50 g/mol
LogP2.11
Rot. Bonds9

About N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-4-(2-methylpropoxy)benzenesulfonamide

N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-4-(2-methylpropoxy)benzenesulfonamide (PubChem CID 97246570) has the molecular formula C15H25NO4S2 and a molecular weight of 347.50 g/mol. Its IUPAC name is N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-4-(2-methylpropoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-4-(2-methylpropoxy)benzenesulfonamide
PubChem CID97246570
Molecular FormulaC15H25NO4S2
Molecular Weight347.50 g/mol
Exact Mass347.12
IUPAC NameN-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-4-(2-methylpropoxy)benzenesulfonamide
SMILESCS[C@H](CO)[C@H](C)NS(=O)(=O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C15H25NO4S2/c1-11(2)10-20-13-5-7-14(8-6-13)22(18,19)16-12(3)15(9-17)21-4/h5-8,11-12,15-17H,9-10H2,1-4H3/t12-,15+/m0/s1
InChIKeyYJONIBHDVVXKLS-SWLSCSKDSA-N
XLogP2.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-hydroxy-2-[[4-(2-methylpropoxy)phenyl]sulfonylamino]propanoic acid
CID 61143433
3-amino-4-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106153557
N-(1-hydroxypentan-3-yl)-4-(2-methylpropoxy)benzenesulfonamide
CID 115755254
3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzenesulfonamide
CID 103861133
3-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 113340729
1-(2-methylpropoxy)-4-[4-(2-methylpropoxy)phenyl]sulfonylbenzene
CID 22131571
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzenesulfonamide
CID 106158902
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1-methylpyrazole-4-sulfonamide
CID 103861135
3-chloro-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 103861189
N-(3-hydroxybutyl)-4-(2-methylpropoxy)benzenesulfonamide
CID 64913130
N-(2-amino-1-cyclopropylethyl)-4-(2-methylpropoxy)benzenesulfonamide
CID 65188769
3-amino-5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzenesulfonamide
CID 106153506

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-4-(2-methylpropoxy)benzenesulfonamide?
The IUPAC name of N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-4-(2-methylpropoxy)benzenesulfonamide (CID 97246570) is N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-4-(2-methylpropoxy)benzenesulfonamide.
What is the SMILES notation for N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-4-(2-methylpropoxy)benzenesulfonamide?
The canonical SMILES for N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-4-(2-methylpropoxy)benzenesulfonamide is CS[C@H](CO)[C@H](C)NS(=O)(=O)c1ccc(OCC(C)C)cc1.
What is the InChIKey of N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-4-(2-methylpropoxy)benzenesulfonamide?
The InChIKey is YJONIBHDVVXKLS-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H25NO4S2/c1-11(2)10-20-13-5-7-14(8-6-13)22(18,19)16-12(3)15(9-17)21-4/h5-8,11-12,15-17H,9-10H2,1-4H3/t12-,15+/m0/s1.
What are the key properties of N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-4-(2-methylpropoxy)benzenesulfonamide?
N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-4-(2-methylpropoxy)benzenesulfonamide has a molecular weight of 347.50 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-4-(2-methylpropoxy)benzenesulfonamide is sourced from PubChem (CID 97246570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).