5-amino-2-chloro-4-fluoro-N-methyl-N-(2-methylbutyl)benzenesulfonamide

C12H18ClFN2O2S — CID 61110976

IUPAC5-amino-2-chloro-4-fluoro-N-methyl-N-(2-methylbutyl)benzenesulfonamide
SMILESCCC(C)CN(C)S(=O)(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C12H18ClFN2O2S/c1-4-8(2)7-16(3)19(17,18)12-6-11(15)10(14)5-9(12)13/h5-6,8H,4,7,15H2,1-3H3
InChIKeyNCBIREYTQYGHJU-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.73
Rot. Bonds5

About 5-amino-2-chloro-4-fluoro-N-methyl-N-(2-methylbutyl)benzenesulfonamide

5-amino-2-chloro-4-fluoro-N-methyl-N-(2-methylbutyl)benzenesulfonamide (PubChem CID 61110976) has the molecular formula C12H18ClFN2O2S and a molecular weight of 308.81 g/mol. Its IUPAC name is 5-amino-2-chloro-4-fluoro-N-methyl-N-(2-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-chloro-4-fluoro-N-methyl-N-(2-methylbutyl)benzenesulfonamide
PubChem CID61110976
Molecular FormulaC12H18ClFN2O2S
Molecular Weight308.81 g/mol
Exact Mass308.08
IUPAC Name5-amino-2-chloro-4-fluoro-N-methyl-N-(2-methylbutyl)benzenesulfonamide
SMILESCCC(C)CN(C)S(=O)(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C12H18ClFN2O2S/c1-4-8(2)7-16(3)19(17,18)12-6-11(15)10(14)5-9(12)13/h5-6,8H,4,7,15H2,1-3H3
InChIKeyNCBIREYTQYGHJU-UHFFFAOYSA-N
XLogP2.73
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
5-amino-2-chloro-N-ethyl-N-phenylbenzene-1-sulfonamide
CID 3787100
2-chloro-5-(ethenylsulfonylamino)-N,N-dimethylbenzenesulfonamide
CID 155566179
2-chloro-5-(cyanomethylamino)-N,N-dimethylbenzenesulfonamide
CID 155522104
4-Chloro-3-(pyrrolidine-1-sulfonyl)aniline
CID 3865079
4-Chloro-3-(piperidine-1-sulfonyl)aniline
CID 5016598
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2,3,4-trifluorobenzenesulfonamide
CID 4869922
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-3,5-difluorobenzenesulfonamide
CID 17479776
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

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-chloro-4-fluoro-N-methyl-N-(2-methylbutyl)benzenesulfonamide?
The IUPAC name of 5-amino-2-chloro-4-fluoro-N-methyl-N-(2-methylbutyl)benzenesulfonamide (CID 61110976) is 5-amino-2-chloro-4-fluoro-N-methyl-N-(2-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-chloro-4-fluoro-N-methyl-N-(2-methylbutyl)benzenesulfonamide?
The canonical SMILES for 5-amino-2-chloro-4-fluoro-N-methyl-N-(2-methylbutyl)benzenesulfonamide is CCC(C)CN(C)S(=O)(=O)c1cc(N)c(F)cc1Cl.
What is the InChIKey of 5-amino-2-chloro-4-fluoro-N-methyl-N-(2-methylbutyl)benzenesulfonamide?
The InChIKey is NCBIREYTQYGHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN2O2S/c1-4-8(2)7-16(3)19(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-(2-methylbutyl)benzenesulfonamide?
5-amino-2-chloro-4-fluoro-N-methyl-N-(2-methylbutyl)benzenesulfonamide has a molecular weight of 308.81 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloro-4-fluoro-N-methyl-N-(2-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 61110976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).