5-amino-2-chloro-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylbenzenesulfonamide

C13H20ClFN2O2S — CID 61113694

IUPAC5-amino-2-chloro-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylbenzenesulfonamide
SMILESCC(N(C)S(=O)(=O)c1cc(N)c(F)cc1Cl)C(C)(C)C
InChIInChI=1S/C13H20ClFN2O2S/c1-8(13(2,3)4)17(5)20(18,19)12-7-11(16)10(15)6-9(12)14/h6-8H,16H2,1-5H3
InChIKeyRAHDNKZKSXZOMK-UHFFFAOYSA-N
MW322.83 g/mol
LogP3.12
Rot. Bonds3

About 5-amino-2-chloro-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylbenzenesulfonamide

5-amino-2-chloro-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 61113694) has the molecular formula C13H20ClFN2O2S and a molecular weight of 322.83 g/mol. Its IUPAC name is 5-amino-2-chloro-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-chloro-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylbenzenesulfonamide
PubChem CID61113694
Molecular FormulaC13H20ClFN2O2S
Molecular Weight322.83 g/mol
Exact Mass322.09
IUPAC Name5-amino-2-chloro-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylbenzenesulfonamide
SMILESCC(N(C)S(=O)(=O)c1cc(N)c(F)cc1Cl)C(C)(C)C
InChIInChI=1S/C13H20ClFN2O2S/c1-8(13(2,3)4)17(5)20(18,19)12-7-11(16)10(15)6-9(12)14/h6-8H,16H2,1-5H3
InChIKeyRAHDNKZKSXZOMK-UHFFFAOYSA-N
XLogP3.12
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.83
LogP ≤ 53.12
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-4-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115985232
3-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107325691
4-bromo-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide
CID 42955212
5-amino-2-chloro-N-[2-(dimethylamino)propyl]-4-fluorobenzenesulfonamide
CID 61127828
4-bromo-2,6-dichloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide
CID 63420640
2-amino-N-(3,3-dimethylbutan-2-yl)-N,4-dimethylbenzenesulfonamide
CID 61112179
5,6-dichloro-N-(3,3-dimethylbutan-2-yl)-N-methylpyridine-3-sulfonamide
CID 64608400
5-amino-2-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63727471
5-amino-2-chloro-4-fluoro-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 61111716
methyl 2-[(5-amino-2-chloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 61112475
5-amino-2-chloro-N-(2,2-dimethylpropyl)-4-fluorobenzenesulfonamide
CID 61165880
5-amino-2-chloro-4-fluoro-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 61113797

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-chloro-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of 5-amino-2-chloro-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylbenzenesulfonamide (CID 61113694) is 5-amino-2-chloro-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-2-chloro-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-2-chloro-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylbenzenesulfonamide is CC(N(C)S(=O)(=O)c1cc(N)c(F)cc1Cl)C(C)(C)C.
What is the InChIKey of 5-amino-2-chloro-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is RAHDNKZKSXZOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2O2S/c1-8(13(2,3)4)17(5)20(18,19)12-7-11(16)10(15)6-9(12)14/h6-8H,16H2,1-5H3.
What are the key properties of 5-amino-2-chloro-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylbenzenesulfonamide?
5-amino-2-chloro-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 322.83 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloro-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 61113694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).