4-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzenesulfonamide

C12H17ClN2O4S2 — CID 115985768

IUPAC4-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzenesulfonamide
SMILESCCC(CSC)N(C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17ClN2O4S2/c1-4-9(8-20-3)14(2)21(18,19)10-5-6-11(13)12(7-10)15(16)17/h5-7,9H,4,8H2,1-3H3
InChIKeySTWVRRHUKMOKHZ-UHFFFAOYSA-N
MW352.87 g/mol
LogP3.01
Rot. Bonds7

About 4-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzenesulfonamide

4-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzenesulfonamide (PubChem CID 115985768) has the molecular formula C12H17ClN2O4S2 and a molecular weight of 352.87 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzenesulfonamide
PubChem CID115985768
Molecular FormulaC12H17ClN2O4S2
Molecular Weight352.87 g/mol
Exact Mass352.03
IUPAC Name4-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzenesulfonamide
SMILESCCC(CSC)N(C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17ClN2O4S2/c1-4-9(8-20-3)14(2)21(18,19)10-5-6-11(13)12(7-10)15(16)17/h5-7,9H,4,8H2,1-3H3
InChIKeySTWVRRHUKMOKHZ-UHFFFAOYSA-N
XLogP3.01
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 61046671
N-(4-chloro-3-nitrophenyl)sulfonyl-N,2,3,4,5,6-hexamethylbenzenesulfonamide
CID 31391193
2-hydroxy-5-[methyl(1-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
CID 115985512
2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115988184
3-bromo-4-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115897747
4-(1-aminoethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115986116
4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 5019418
3-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 115993796
4-hydroxy-N-methyl-3-nitro-N-pentan-2-ylbenzenesulfonamide
CID 43430440
5-amino-4-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115985199
4-chloro-N-[4-(diethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide
CID 26967231
4-chloro-N-methyl-N-(1-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
CID 11371456

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzenesulfonamide (CID 115985768) is 4-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzenesulfonamide is CCC(CSC)N(C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzenesulfonamide?
The InChIKey is STWVRRHUKMOKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4S2/c1-4-9(8-20-3)14(2)21(18,19)10-5-6-11(13)12(7-10)15(16)17/h5-7,9H,4,8H2,1-3H3.
What are the key properties of 4-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzenesulfonamide?
4-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzenesulfonamide has a molecular weight of 352.87 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 115985768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).