3-amino-5-chloro-N-hexan-3-yl-2-methylbenzenesulfonamide

C13H21ClN2O2S — CID 114379488

IUPAC3-amino-5-chloro-N-hexan-3-yl-2-methylbenzenesulfonamide
SMILESCCCC(CC)NS(=O)(=O)c1cc(Cl)cc(N)c1C
InChIInChI=1S/C13H21ClN2O2S/c1-4-6-11(5-2)16-19(17,18)13-8-10(14)7-12(15)9(13)3/h7-8,11,16H,4-6,15H2,1-3H3
InChIKeyNTICSXYSELVRGR-UHFFFAOYSA-N
MW304.84 g/mol
LogP3.09
Rot. Bonds6

About 3-amino-5-chloro-N-hexan-3-yl-2-methylbenzenesulfonamide

3-amino-5-chloro-N-hexan-3-yl-2-methylbenzenesulfonamide (PubChem CID 114379488) has the molecular formula C13H21ClN2O2S and a molecular weight of 304.84 g/mol. Its IUPAC name is 3-amino-5-chloro-N-hexan-3-yl-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-hexan-3-yl-2-methylbenzenesulfonamide
PubChem CID114379488
Molecular FormulaC13H21ClN2O2S
Molecular Weight304.84 g/mol
Exact Mass304.10
IUPAC Name3-amino-5-chloro-N-hexan-3-yl-2-methylbenzenesulfonamide
SMILESCCCC(CC)NS(=O)(=O)c1cc(Cl)cc(N)c1C
InChIInChI=1S/C13H21ClN2O2S/c1-4-6-11(5-2)16-19(17,18)13-8-10(14)7-12(15)9(13)3/h7-8,11,16H,4-6,15H2,1-3H3
InChIKeyNTICSXYSELVRGR-UHFFFAOYSA-N
XLogP3.09
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-chloro-N-(1-hydroxypentan-3-yl)-2-methylbenzenesulfonamide
CID 114380250
3-amino-5-chloro-2-methyl-N-pentan-2-ylbenzenesulfonamide
CID 114378688
3-amino-N-hexan-3-yl-2-methylbenzenesulfonamide
CID 62118151
2,5-dichloro-3-(hexan-3-ylsulfamoyl)benzoic acid
CID 62117802
3-amino-5-chloro-N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide
CID 114380051
3-amino-5-chloro-2-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide
CID 114380242
3-(aminomethyl)-5-chloro-N-(1-methoxypentan-2-yl)-2-methylbenzenesulfonamide
CID 106068571
2-amino-4-chloro-N-(1-hydroxypentan-3-yl)benzenesulfonamide
CID 113495486
5-amino-2,3-difluoro-N-hexan-3-ylbenzenesulfonamide
CID 65021029
3-amino-5-chloro-N-(1-cyclopropylbutan-2-yl)-2-fluorobenzenesulfonamide
CID 103051535
5-(aminomethyl)-2,4-dichloro-N-hexan-3-ylbenzenesulfonamide
CID 106055367
5-(aminomethyl)-N-hexan-3-yl-2-methylfuran-3-sulfonamide
CID 106055327

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-hexan-3-yl-2-methylbenzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-N-hexan-3-yl-2-methylbenzenesulfonamide (CID 114379488) is 3-amino-5-chloro-N-hexan-3-yl-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-N-hexan-3-yl-2-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-N-hexan-3-yl-2-methylbenzenesulfonamide is CCCC(CC)NS(=O)(=O)c1cc(Cl)cc(N)c1C.
What is the InChIKey of 3-amino-5-chloro-N-hexan-3-yl-2-methylbenzenesulfonamide?
The InChIKey is NTICSXYSELVRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2S/c1-4-6-11(5-2)16-19(17,18)13-8-10(14)7-12(15)9(13)3/h7-8,11,16H,4-6,15H2,1-3H3.
What are the key properties of 3-amino-5-chloro-N-hexan-3-yl-2-methylbenzenesulfonamide?
3-amino-5-chloro-N-hexan-3-yl-2-methylbenzenesulfonamide has a molecular weight of 304.84 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-N-hexan-3-yl-2-methylbenzenesulfonamide is sourced from PubChem (CID 114379488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).