2-methyl-5-nitro-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride

C11H13ClN2O5S — CID 65368839

IUPAC2-methyl-5-nitro-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
SMILESCc1c(C(=O)NC(C)C)cc([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C11H13ClN2O5S/c1-6(2)13-11(15)9-4-8(14(16)17)5-10(7(9)3)20(12,18)19/h4-6H,1-3H3,(H,13,15)
InChIKeyRELHVVFAMZUTQZ-UHFFFAOYSA-N
MW320.75 g/mol
LogP1.97
Rot. Bonds4

About 2-methyl-5-nitro-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride

2-methyl-5-nitro-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65368839) has the molecular formula C11H13ClN2O5S and a molecular weight of 320.75 g/mol. Its IUPAC name is 2-methyl-5-nitro-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-methyl-5-nitro-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
PubChem CID65368839
Molecular FormulaC11H13ClN2O5S
Molecular Weight320.75 g/mol
Exact Mass320.02
IUPAC Name2-methyl-5-nitro-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
SMILESCc1c(C(=O)NC(C)C)cc([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C11H13ClN2O5S/c1-6(2)13-11(15)9-4-8(14(16)17)5-10(7(9)3)20(12,18)19/h4-6H,1-3H3,(H,13,15)
InChIKeyRELHVVFAMZUTQZ-UHFFFAOYSA-N
XLogP1.97
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
LogP ≤ 51.97
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

5-bromo-2-methyl-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368840
2-chloro-5-nitro-N-propan-2-yl-3-sulfamoylbenzamide
CID 65373812
3-iodo-2-methyl-5-nitrobenzenesulfonyl chloride
CID 172969412
2-bromo-3-(ethylcarbamoyl)-5-nitrobenzenesulfonyl chloride
CID 65368116
N-(1-hydroxypropan-2-yl)-2-methyl-3,5-dinitrobenzamide
CID 78857037
2-methylpropyl 2-methyl-5-nitro-3-sulfamoylbenzoate
CID 65381054
3-(cyclobutylcarbamoyl)-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 65397013
5-chloro-3-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 82890365
2-fluoro-3-(2-fluoroethylcarbamoyl)-5-nitrobenzenesulfonyl chloride
CID 114267173
5-chloro-2-fluoro-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368417
5-chloro-2-methoxy-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368556
4-ethylsulfonyl-2-[(2-methyl-3,5-dinitrobenzoyl)amino]butanoic acid
CID 108731649

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 2-methyl-5-nitro-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride (CID 65368839) is 2-methyl-5-nitro-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-methyl-5-nitro-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 2-methyl-5-nitro-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride is Cc1c(C(=O)NC(C)C)cc([N+](=O)[O-])cc1S(=O)(=O)Cl.
What is the InChIKey of 2-methyl-5-nitro-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is RELHVVFAMZUTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O5S/c1-6(2)13-11(15)9-4-8(14(16)17)5-10(7(9)3)20(12,18)19/h4-6H,1-3H3,(H,13,15).
What are the key properties of 2-methyl-5-nitro-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride?
2-methyl-5-nitro-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 320.75 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65368839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).