3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzenesulfonamide

C12H18ClNO4S2 — CID 103861133

IUPAC3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)C(CO)SC)cc1Cl
InChIInChI=1S/C12H18ClNO4S2/c1-8(12(7-15)19-3)14-20(16,17)9-4-5-11(18-2)10(13)6-9/h4-6,8,12,14-15H,7H2,1-3H3
InChIKeyXESILMACIKARAV-UHFFFAOYSA-N
MW339.87 g/mol
LogP1.74
Rot. Bonds7

About 3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzenesulfonamide

3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzenesulfonamide (PubChem CID 103861133) has the molecular formula C12H18ClNO4S2 and a molecular weight of 339.87 g/mol. Its IUPAC name is 3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzenesulfonamide
PubChem CID103861133
Molecular FormulaC12H18ClNO4S2
Molecular Weight339.87 g/mol
Exact Mass339.04
IUPAC Name3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)C(CO)SC)cc1Cl
InChIInChI=1S/C12H18ClNO4S2/c1-8(12(7-15)19-3)14-20(16,17)9-4-5-11(18-2)10(13)6-9/h4-6,8,12,14-15H,7H2,1-3H3
InChIKeyXESILMACIKARAV-UHFFFAOYSA-N
XLogP1.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-4-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106153557
3-chloro-N-(1-hydroxy-3-methylbutan-2-yl)-4-methoxybenzenesulfonamide
CID 79255139
3-chloro-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 103861189
3-amino-5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzenesulfonamide
CID 106153506
3-chloro-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 37477959
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-propylpropanamide
CID 7354928
5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
CID 103861066
N-[(1S)-1-(4-bromophenyl)ethyl]-3-chloro-4-methoxybenzenesulfonamide
CID 28560375
2,5-dichloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3,6-dimethylbenzenesulfonamide
CID 103912604
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 30143159
3-chloro-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 92675602
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 43870877

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzenesulfonamide?
The IUPAC name of 3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzenesulfonamide (CID 103861133) is 3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NC(C)C(CO)SC)cc1Cl.
What is the InChIKey of 3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzenesulfonamide?
The InChIKey is XESILMACIKARAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO4S2/c1-8(12(7-15)19-3)14-20(16,17)9-4-5-11(18-2)10(13)6-9/h4-6,8,12,14-15H,7H2,1-3H3.
What are the key properties of 3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzenesulfonamide?
3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzenesulfonamide has a molecular weight of 339.87 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 103861133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).