3-amino-5-chloro-2-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide

C12H19ClN2O3S2 — CID 114380242

IUPAC3-amino-5-chloro-2-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide
SMILESCc1c(N)cc(Cl)cc1S(=O)(=O)NC(C)CCS(C)=O
InChIInChI=1S/C12H19ClN2O3S2/c1-8(4-5-19(3)16)15-20(17,18)12-7-10(13)6-11(14)9(12)2/h6-8,15H,4-5,14H2,1-3H3
InChIKeyQMPACFZWKKZMRK-UHFFFAOYSA-N
MW338.88 g/mol
LogP1.67
Rot. Bonds6

About 3-amino-5-chloro-2-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide

3-amino-5-chloro-2-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide (PubChem CID 114380242) has the molecular formula C12H19ClN2O3S2 and a molecular weight of 338.88 g/mol. Its IUPAC name is 3-amino-5-chloro-2-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-2-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide
PubChem CID114380242
Molecular FormulaC12H19ClN2O3S2
Molecular Weight338.88 g/mol
Exact Mass338.05
IUPAC Name3-amino-5-chloro-2-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide
SMILESCc1c(N)cc(Cl)cc1S(=O)(=O)NC(C)CCS(C)=O
InChIInChI=1S/C12H19ClN2O3S2/c1-8(4-5-19(3)16)15-20(17,18)12-7-10(13)6-11(14)9(12)2/h6-8,15H,4-5,14H2,1-3H3
InChIKeyQMPACFZWKKZMRK-UHFFFAOYSA-N
XLogP1.67
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-chloro-2-methyl-N-pentan-2-ylbenzenesulfonamide
CID 114378688
3-amino-5-chloro-N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide
CID 114380051
3-amino-5-chloro-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
CID 114379335
3-amino-5-chloro-N-hexan-3-yl-2-methylbenzenesulfonamide
CID 114379488
3-amino-4-fluoro-2,6-dimethyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide
CID 107326172
3-amino-5-bromo-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzenesulfonamide
CID 114380223
3-amino-5-chloro-N-(1-hydroxypentan-3-yl)-2-methylbenzenesulfonamide
CID 114380250
3-amino-5-chloro-2-methyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 114380077
3-amino-5-chloro-2-methyl-N-(1-pyridin-4-ylethyl)benzenesulfonamide
CID 114378879
3-amino-5-chloro-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
CID 102694349
3-amino-N-heptan-2-yl-2,5-dimethylbenzenesulfonamide
CID 79889741
3-amino-2-bromo-5-chloro-N-(4-methoxybutan-2-yl)benzenesulfonamide
CID 64600281

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-2-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-2-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide (CID 114380242) is 3-amino-5-chloro-2-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-2-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-2-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide is Cc1c(N)cc(Cl)cc1S(=O)(=O)NC(C)CCS(C)=O.
What is the InChIKey of 3-amino-5-chloro-2-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide?
The InChIKey is QMPACFZWKKZMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O3S2/c1-8(4-5-19(3)16)15-20(17,18)12-7-10(13)6-11(14)9(12)2/h6-8,15H,4-5,14H2,1-3H3.
What are the key properties of 3-amino-5-chloro-2-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide?
3-amino-5-chloro-2-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide has a molecular weight of 338.88 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-2-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 114380242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).