2-chloro-5-(cyclobutylcarbamoyl)-3-nitrobenzenesulfonyl chloride

C11H10Cl2N2O5S — CID 65398164

IUPAC2-chloro-5-(cyclobutylcarbamoyl)-3-nitrobenzenesulfonyl chloride
SMILESO=C(NC1CCC1)c1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C11H10Cl2N2O5S/c12-10-8(15(17)18)4-6(5-9(10)21(13,19)20)11(16)14-7-2-1-3-7/h4-5,7H,1-3H2,(H,14,16)
InChIKeyYQWUGNGCAKOYAQ-UHFFFAOYSA-N
MW353.18 g/mol
LogP2.46
Rot. Bonds4

About 2-chloro-5-(cyclobutylcarbamoyl)-3-nitrobenzenesulfonyl chloride

2-chloro-5-(cyclobutylcarbamoyl)-3-nitrobenzenesulfonyl chloride (PubChem CID 65398164) has the molecular formula C11H10Cl2N2O5S and a molecular weight of 353.18 g/mol. Its IUPAC name is 2-chloro-5-(cyclobutylcarbamoyl)-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-chloro-5-(cyclobutylcarbamoyl)-3-nitrobenzenesulfonyl chloride
PubChem CID65398164
Molecular FormulaC11H10Cl2N2O5S
Molecular Weight353.18 g/mol
Exact Mass351.97
IUPAC Name2-chloro-5-(cyclobutylcarbamoyl)-3-nitrobenzenesulfonyl chloride
SMILESO=C(NC1CCC1)c1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C11H10Cl2N2O5S/c12-10-8(15(17)18)4-6(5-9(10)21(13,19)20)11(16)14-7-2-1-3-7/h4-5,7H,1-3H2,(H,14,16)
InChIKeyYQWUGNGCAKOYAQ-UHFFFAOYSA-N
XLogP2.46
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dichloro-5-(cyclopropylcarbamoyl)benzenesulfonyl chloride
CID 65368290
N-cyclobutyl-4-methyl-3-nitro-5-sulfamoylbenzamide
CID 65388451
4-chloro-N-cyclobutyl-3-nitrobenzamide
CID 62415356
cyclopropylmethyl 4-chloro-3-chlorosulfonyl-5-nitrobenzoate
CID 65396942
2-bromo-3-chloro-5-(cyclopentylcarbamoyl)benzenesulfonyl chloride
CID 81294951
4-chloro-3-[2-(cyclohexylamino)ethylsulfamoyl]-5-nitrobenzoic acid
CID 54004449
5-(cyclohexylcarbamoyl)-2,3-dimethylbenzenesulfonyl chloride
CID 65367157
3-(cyclobutylcarbamoyl)-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 65397013
4-(2-chlorophenyl)sulfonyl-N-cyclohexyl-3-nitrobenzamide
CID 4105633
3,4-dichloro-N-cyclopentyl-5-sulfamoylbenzamide
CID 65375967
N-cyclooctyl-3,5-dinitrobenzamide
CID 4130171
1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide
CID 4058305

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(cyclobutylcarbamoyl)-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-chloro-5-(cyclobutylcarbamoyl)-3-nitrobenzenesulfonyl chloride (CID 65398164) is 2-chloro-5-(cyclobutylcarbamoyl)-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-chloro-5-(cyclobutylcarbamoyl)-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-chloro-5-(cyclobutylcarbamoyl)-3-nitrobenzenesulfonyl chloride is O=C(NC1CCC1)c1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-chloro-5-(cyclobutylcarbamoyl)-3-nitrobenzenesulfonyl chloride?
The InChIKey is YQWUGNGCAKOYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2O5S/c12-10-8(15(17)18)4-6(5-9(10)21(13,19)20)11(16)14-7-2-1-3-7/h4-5,7H,1-3H2,(H,14,16).
What are the key properties of 2-chloro-5-(cyclobutylcarbamoyl)-3-nitrobenzenesulfonyl chloride?
2-chloro-5-(cyclobutylcarbamoyl)-3-nitrobenzenesulfonyl chloride has a molecular weight of 353.18 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(cyclobutylcarbamoyl)-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 65398164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).