2-chloro-N-(4-methoxybutyl)-5-nitrobenzenesulfonamide

C11H15ClN2O5S — CID 61073515

IUPAC2-chloro-N-(4-methoxybutyl)-5-nitrobenzenesulfonamide
SMILESCOCCCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H15ClN2O5S/c1-19-7-3-2-6-13-20(17,18)11-8-9(14(15)16)4-5-10(11)12/h4-5,8,13H,2-3,6-7H2,1H3
InChIKeyRVLRDPGZIGXMKF-UHFFFAOYSA-N
MW322.77 g/mol
LogP1.95
Rot. Bonds8

About 2-chloro-N-(4-methoxybutyl)-5-nitrobenzenesulfonamide

2-chloro-N-(4-methoxybutyl)-5-nitrobenzenesulfonamide (PubChem CID 61073515) has the molecular formula C11H15ClN2O5S and a molecular weight of 322.77 g/mol. Its IUPAC name is 2-chloro-N-(4-methoxybutyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(4-methoxybutyl)-5-nitrobenzenesulfonamide
PubChem CID61073515
Molecular FormulaC11H15ClN2O5S
Molecular Weight322.77 g/mol
Exact Mass322.04
IUPAC Name2-chloro-N-(4-methoxybutyl)-5-nitrobenzenesulfonamide
SMILESCOCCCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H15ClN2O5S/c1-19-7-3-2-6-13-20(17,18)11-8-9(14(15)16)4-5-10(11)12/h4-5,8,13H,2-3,6-7H2,1H3
InChIKeyRVLRDPGZIGXMKF-UHFFFAOYSA-N
XLogP1.95
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(4-methoxybutyl)-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62158578
2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide
CID 115325250
2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide
CID 107317208
2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide
CID 61045978
N-(4-methoxybutyl)-2-(methylamino)-4-nitrobenzenesulfonamide
CID 62158579
2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide
CID 60918252
5-(aminomethyl)-2-chloro-N-(4-methoxybutyl)benzenesulfonamide
CID 106053951
4-chloro-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 19096061
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
CID 60789022
2-chloro-5-nitro-N-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]propyl]benzenesulfonamide
CID 23152088
4-chloro-3-(4-methoxybutylsulfamoyl)benzenecarbothioamide
CID 80704137
2-chloro-N-(2-methoxyethyl)-N-methyl-5-nitrobenzenesulfonamide
CID 61045808

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-methoxybutyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-(4-methoxybutyl)-5-nitrobenzenesulfonamide (CID 61073515) is 2-chloro-N-(4-methoxybutyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(4-methoxybutyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-(4-methoxybutyl)-5-nitrobenzenesulfonamide is COCCCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-(4-methoxybutyl)-5-nitrobenzenesulfonamide?
The InChIKey is RVLRDPGZIGXMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O5S/c1-19-7-3-2-6-13-20(17,18)11-8-9(14(15)16)4-5-10(11)12/h4-5,8,13H,2-3,6-7H2,1H3.
What are the key properties of 2-chloro-N-(4-methoxybutyl)-5-nitrobenzenesulfonamide?
2-chloro-N-(4-methoxybutyl)-5-nitrobenzenesulfonamide has a molecular weight of 322.77 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-methoxybutyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 61073515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).