4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide

C12H17ClN2O4S — CID 61046724

IUPAC4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
SMILESCC(C)CCCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17ClN2O4S/c1-9(2)4-3-7-14-20(18,19)10-5-6-11(13)12(8-10)15(16)17/h5-6,8-9,14H,3-4,7H2,1-2H3
InChIKeyRPILMIWXZMIYNQ-UHFFFAOYSA-N
MW320.80 g/mol
LogP2.96
Rot. Bonds7

About 4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide

4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide (PubChem CID 61046724) has the molecular formula C12H17ClN2O4S and a molecular weight of 320.80 g/mol. Its IUPAC name is 4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
PubChem CID61046724
Molecular FormulaC12H17ClN2O4S
Molecular Weight320.80 g/mol
Exact Mass320.06
IUPAC Name4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
SMILESCC(C)CCCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17ClN2O4S/c1-9(2)4-3-7-14-20(18,19)10-5-6-11(13)12(8-10)15(16)17/h5-6,8-9,14H,3-4,7H2,1-2H3
InChIKeyRPILMIWXZMIYNQ-UHFFFAOYSA-N
XLogP2.96
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 52.96
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-(methylamino)-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 63002612
3-fluoro-N-(5-methylhexyl)-4-nitrobenzenesulfonamide
CID 82847480
4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide
CID 106221026
3-amino-4-chloro-N-(5-methylhexyl)benzenesulfonamide
CID 115324593
3-bromo-4-chloro-N-(7-methyloctyl)benzenesulfonamide
CID 106612008
2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide
CID 115325250
4-chloro-N-(2-ethoxyethyl)-3-nitrobenzenesulfonamide
CID 43591364
4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034448
3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 7062896
4-chloro-N-(4-methylpentyl)benzenesulfonamide
CID 3318500
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43397585

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide (CID 61046724) is 4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide is CC(C)CCCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide?
The InChIKey is RPILMIWXZMIYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4S/c1-9(2)4-3-7-14-20(18,19)10-5-6-11(13)12(8-10)15(16)17/h5-6,8-9,14H,3-4,7H2,1-2H3.
What are the key properties of 4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide?
4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide has a molecular weight of 320.80 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 61046724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).