4-chloro-N-hexyl-2-methyl-5-nitrobenzenesulfonamide

C13H19ClN2O4S — CID 81041576

IUPAC4-chloro-N-hexyl-2-methyl-5-nitrobenzenesulfonamide
SMILESCCCCCCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C
InChIInChI=1S/C13H19ClN2O4S/c1-3-4-5-6-7-15-21(19,20)13-9-12(16(17)18)11(14)8-10(13)2/h8-9,15H,3-7H2,1-2H3
InChIKeySWJHZZXTSCLUKS-UHFFFAOYSA-N
MW334.83 g/mol
LogP3.42
Rot. Bonds8

About 4-chloro-N-hexyl-2-methyl-5-nitrobenzenesulfonamide

4-chloro-N-hexyl-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 81041576) has the molecular formula C13H19ClN2O4S and a molecular weight of 334.83 g/mol. Its IUPAC name is 4-chloro-N-hexyl-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-hexyl-2-methyl-5-nitrobenzenesulfonamide
PubChem CID81041576
Molecular FormulaC13H19ClN2O4S
Molecular Weight334.83 g/mol
Exact Mass334.08
IUPAC Name4-chloro-N-hexyl-2-methyl-5-nitrobenzenesulfonamide
SMILESCCCCCCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C
InChIInChI=1S/C13H19ClN2O4S/c1-3-4-5-6-7-15-21(19,20)13-9-12(16(17)18)11(14)8-10(13)2/h8-9,15H,3-7H2,1-2H3
InChIKeySWJHZZXTSCLUKS-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
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

4-chloro-2-methyl-5-nitro-N-pent-4-ynylbenzenesulfonamide
CID 103816255
4-chloro-N-hexyl-2,5-dimethylbenzenesulfonamide
CID 19681262
4-chloro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115741692
4-chloro-N-(2-hydroxypentyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115754467
2,5-dichloro-N-dodecyl-4-methylbenzenesulfonamide
CID 59079350
N-hexyl-2-methyl-4-nitrobenzenesulfonamide
CID 37477665
4-chloro-N-(cyclopropylmethyl)-2-methyl-5-nitrobenzenesulfonamide
CID 80709341
ethyl 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonylamino]acetate
CID 80719162
4-chloro-2-methyl-5-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
CID 103816251
4-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042974
4-chloro-N-(1-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042173
4-chloro-N-hex-1-yn-3-yl-2-methyl-5-nitrobenzenesulfonamide
CID 106898869

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-hexyl-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-hexyl-2-methyl-5-nitrobenzenesulfonamide (CID 81041576) is 4-chloro-N-hexyl-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-hexyl-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-hexyl-2-methyl-5-nitrobenzenesulfonamide is CCCCCCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C.
What is the InChIKey of 4-chloro-N-hexyl-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is SWJHZZXTSCLUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O4S/c1-3-4-5-6-7-15-21(19,20)13-9-12(16(17)18)11(14)8-10(13)2/h8-9,15H,3-7H2,1-2H3.
What are the key properties of 4-chloro-N-hexyl-2-methyl-5-nitrobenzenesulfonamide?
4-chloro-N-hexyl-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 334.83 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-hexyl-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 81041576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).