5-amino-2-chloro-4-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide

C12H18ClFN2O2S2 — CID 115985232

IUPAC5-amino-2-chloro-4-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCC(CSC)N(C)S(=O)(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C12H18ClFN2O2S2/c1-4-8(7-19-3)16(2)20(17,18)12-6-11(15)10(14)5-9(12)13/h5-6,8H,4,7,15H2,1-3H3
InChIKeyQNWUIFKHXKWSQU-UHFFFAOYSA-N
MW340.87 g/mol
LogP2.82
Rot. Bonds6

About 5-amino-2-chloro-4-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide

5-amino-2-chloro-4-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide (PubChem CID 115985232) has the molecular formula C12H18ClFN2O2S2 and a molecular weight of 340.87 g/mol. Its IUPAC name is 5-amino-2-chloro-4-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-chloro-4-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
PubChem CID115985232
Molecular FormulaC12H18ClFN2O2S2
Molecular Weight340.87 g/mol
Exact Mass340.05
IUPAC Name5-amino-2-chloro-4-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCC(CSC)N(C)S(=O)(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C12H18ClFN2O2S2/c1-4-8(7-19-3)16(2)20(17,18)12-6-11(15)10(14)5-9(12)13/h5-6,8H,4,7,15H2,1-3H3
InChIKeyQNWUIFKHXKWSQU-UHFFFAOYSA-N
XLogP2.82
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.87
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-chloro-N,N-dimethylbenzene-1-sulfonamide
CID 3613938
5-amino-2-chloro-N,N-diethylbenzene-1-sulfonamide
CID 3779308
2-chloro-5-(ethenylsulfonylamino)-N,N-dimethylbenzenesulfonamide
CID 155566179
4-Chloro-3-(pyrrolidine-1-sulfonyl)aniline
CID 3865079
4-Chloro-3-(piperidine-1-sulfonyl)aniline
CID 5016598
N'-(5-amino-2-chloro-4-fluorophenyl)sulfonyl-N,N-dimethylmethanimidamide
CID 13045544
5-Amino-2-chloro-4-fluorobenzene-1-sulfonamide
CID 13045545
4-Chloro-2-fluoro-5-(2-methylpropylsulfonyl)aniline
CID 19047175
N'-(5-amino-2-chloro-4-fluorophenyl)sulfonyl-N,N-dimethylmethanimidamide
CID 70609316
4-chloro-3-[3-[(3R)-3-fluoropyrrolidin-1-yl]cyclobutyl]sulfonylaniline
CID 141486475
2-chloro-5-[(3,4-difluorophenyl)sulfonylamino]-N,N-dimethylbenzenesulfonamide
CID 4233155
2-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-N,N-diethylbenzenesulfonamide
CID 17482033

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-chloro-4-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 5-amino-2-chloro-4-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide (CID 115985232) is 5-amino-2-chloro-4-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-chloro-4-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 5-amino-2-chloro-4-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide is CCC(CSC)N(C)S(=O)(=O)c1cc(N)c(F)cc1Cl.
What is the InChIKey of 5-amino-2-chloro-4-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The InChIKey is QNWUIFKHXKWSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN2O2S2/c1-4-8(7-19-3)16(2)20(17,18)12-6-11(15)10(14)5-9(12)13/h5-6,8H,4,7,15H2,1-3H3.
What are the key properties of 5-amino-2-chloro-4-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
5-amino-2-chloro-4-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide has a molecular weight of 340.87 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloro-4-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 115985232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).