4-amino-3-chloro-N-heptan-2-ylbenzenesulfonamide

C13H21ClN2O2S — CID 115329836

IUPAC4-amino-3-chloro-N-heptan-2-ylbenzenesulfonamide
SMILESCCCCCC(C)NS(=O)(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C13H21ClN2O2S/c1-3-4-5-6-10(2)16-19(17,18)11-7-8-13(15)12(14)9-11/h7-10,16H,3-6,15H2,1-2H3
InChIKeyAQLQEXJNHOGREI-UHFFFAOYSA-N
MW304.84 g/mol
LogP3.17
Rot. Bonds7

About 4-amino-3-chloro-N-heptan-2-ylbenzenesulfonamide

4-amino-3-chloro-N-heptan-2-ylbenzenesulfonamide (PubChem CID 115329836) has the molecular formula C13H21ClN2O2S and a molecular weight of 304.84 g/mol. Its IUPAC name is 4-amino-3-chloro-N-heptan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-chloro-N-heptan-2-ylbenzenesulfonamide
PubChem CID115329836
Molecular FormulaC13H21ClN2O2S
Molecular Weight304.84 g/mol
Exact Mass304.10
IUPAC Name4-amino-3-chloro-N-heptan-2-ylbenzenesulfonamide
SMILESCCCCCC(C)NS(=O)(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C13H21ClN2O2S/c1-3-4-5-6-10(2)16-19(17,18)11-7-8-13(15)12(14)9-11/h7-10,16H,3-6,15H2,1-2H3
InChIKeyAQLQEXJNHOGREI-UHFFFAOYSA-N
XLogP3.17
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-chloro-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 115330116
4-amino-N-octan-2-ylbenzenesulfonamide
CID 61476612
4-amino-3-chloro-N-(1-ethoxypropan-2-yl)benzenesulfonamide
CID 113288423
4-amino-3-chloro-N-pentylbenzenesulfonamide
CID 115329349
2-amino-5-chloro-N-octan-2-ylbenzenesulfonamide
CID 63402410
3,4-dichloro-N-[(2S)-pentan-2-yl]benzenesulfonamide
CID 8893168
4-(aminomethyl)-N-octan-2-ylbenzenesulfonamide
CID 61476963
2-amino-N-hexan-2-yl-5-methylsulfonylbenzenesulfonamide
CID 62198995
N-heptan-2-yl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421973
3-amino-4-fluoro-N-heptan-2-yl-5-methylbenzenesulfonamide
CID 115421268
3-fluoro-N-heptan-2-yl-4-methoxybenzenesulfonamide
CID 42960424
2-fluoro-5-(heptan-2-ylsulfamoyl)benzenecarbothioamide
CID 63288607

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-N-heptan-2-ylbenzenesulfonamide?
The IUPAC name of 4-amino-3-chloro-N-heptan-2-ylbenzenesulfonamide (CID 115329836) is 4-amino-3-chloro-N-heptan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-chloro-N-heptan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-chloro-N-heptan-2-ylbenzenesulfonamide is CCCCCC(C)NS(=O)(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of 4-amino-3-chloro-N-heptan-2-ylbenzenesulfonamide?
The InChIKey is AQLQEXJNHOGREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2S/c1-3-4-5-6-10(2)16-19(17,18)11-7-8-13(15)12(14)9-11/h7-10,16H,3-6,15H2,1-2H3.
What are the key properties of 4-amino-3-chloro-N-heptan-2-ylbenzenesulfonamide?
4-amino-3-chloro-N-heptan-2-ylbenzenesulfonamide has a molecular weight of 304.84 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-N-heptan-2-ylbenzenesulfonamide is sourced from PubChem (CID 115329836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).