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

C11H15ClN2O5S2 — CID 103912573

IUPAC2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-nitrobenzenesulfonamide
SMILESCSC(CO)C(C)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H15ClN2O5S2/c1-7(10(6-15)20-2)13-21(18,19)11-4-3-8(14(16)17)5-9(11)12/h3-5,7,10,13,15H,6H2,1-2H3
InChIKeyBJZSMSWDOKMAEA-UHFFFAOYSA-N
MW354.84 g/mol
LogP1.64
Rot. Bonds7

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

2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-nitrobenzenesulfonamide (PubChem CID 103912573) has the molecular formula C11H15ClN2O5S2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-nitrobenzenesulfonamide
PubChem CID103912573
Molecular FormulaC11H15ClN2O5S2
Molecular Weight354.84 g/mol
Exact Mass354.01
IUPAC Name2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-nitrobenzenesulfonamide
SMILESCSC(CO)C(C)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H15ClN2O5S2/c1-7(10(6-15)20-2)13-21(18,19)11-4-3-8(14(16)17)5-9(11)12/h3-5,7,10,13,15H,6H2,1-2H3
InChIKeyBJZSMSWDOKMAEA-UHFFFAOYSA-N
XLogP1.64
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 103861189
3-amino-4-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106153557
5-amino-2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106153355
(2S)-2-[(2-chloro-4-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 28542226
5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
CID 103861066
N-(4-hydroxy-3-methylbutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 115754825
N-(2-amino-1-cyclopropylethyl)-2-chloro-4-nitrobenzenesulfonamide
CID 65188609
2-amino-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106153276
N-(4-hydroxy-3-methylbutan-2-yl)-2-methoxy-4-nitrobenzenesulfonamide
CID 115754770
2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-4-nitrobenzenesulfonamide
CID 62519819
2-chloro-N-(2-cyanopropyl)-4-nitrobenzenesulfonamide
CID 62653496
3-(2-iodo-4-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 106158863

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-nitrobenzenesulfonamide (CID 103912573) is 2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-nitrobenzenesulfonamide is CSC(CO)C(C)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-nitrobenzenesulfonamide?
The InChIKey is BJZSMSWDOKMAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O5S2/c1-7(10(6-15)20-2)13-21(18,19)11-4-3-8(14(16)17)5-9(11)12/h3-5,7,10,13,15H,6H2,1-2H3.
What are the key properties of 2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-nitrobenzenesulfonamide?
2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-nitrobenzenesulfonamide has a molecular weight of 354.84 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 103912573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).