2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide

C13H19ClN2O4S — CID 115325250

IUPAC2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide
SMILESCC(C)CCCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H19ClN2O4S/c1-10(2)5-3-4-8-15-21(19,20)13-9-11(16(17)18)6-7-12(13)14/h6-7,9-10,15H,3-5,8H2,1-2H3
InChIKeyLOFMLQKQNNATSN-UHFFFAOYSA-N
MW334.83 g/mol
LogP3.35
Rot. Bonds8

About 2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide

2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide (PubChem CID 115325250) has the molecular formula C13H19ClN2O4S and a molecular weight of 334.83 g/mol. Its IUPAC name is 2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide
PubChem CID115325250
Molecular FormulaC13H19ClN2O4S
Molecular Weight334.83 g/mol
Exact Mass334.08
IUPAC Name2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide
SMILESCC(C)CCCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H19ClN2O4S/c1-10(2)5-3-4-8-15-21(19,20)13-9-11(16(17)18)6-7-12(13)14/h6-7,9-10,15H,3-5,8H2,1-2H3
InChIKeyLOFMLQKQNNATSN-UHFFFAOYSA-N
XLogP3.35
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(4-methoxybutyl)-5-nitrobenzenesulfonamide
CID 61073515
2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide
CID 107317208
2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide
CID 61045978
2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide
CID 60918252
2-chloro-5-cyano-N-(5-methylhexyl)benzenesulfonamide
CID 115325652
N-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine
CID 115324584
4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 61046724
5-(aminomethyl)-2-chloro-N-(5-methylhexyl)benzenesulfonamide
CID 115327519
3-amino-4-chloro-N-(5-methylhexyl)benzenesulfonamide
CID 115324593
N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
CID 119962115
3-bromo-4-chloro-N-(7-methyloctyl)benzenesulfonamide
CID 106612008
(2S)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 107835207

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide (CID 115325250) is 2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide is CC(C)CCCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide?
The InChIKey is LOFMLQKQNNATSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O4S/c1-10(2)5-3-4-8-15-21(19,20)13-9-11(16(17)18)6-7-12(13)14/h6-7,9-10,15H,3-5,8H2,1-2H3.
What are the key properties of 2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide?
2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide has a molecular weight of 334.83 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 115325250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).