2-methyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride

C12H16ClNO3S — CID 65367998

IUPAC2-methyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
SMILESCc1ccc(C(=O)NCC(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H16ClNO3S/c1-8(2)7-14-12(15)10-5-4-9(3)11(6-10)18(13,16)17/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyZRVRBMFWOPOQKI-UHFFFAOYSA-N
MW289.78 g/mol
LogP2.31
Rot. Bonds4

About 2-methyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride

2-methyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65367998) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is 2-methyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-methyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
PubChem CID65367998
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name2-methyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
SMILESCc1ccc(C(=O)NCC(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H16ClNO3S/c1-8(2)7-14-12(15)10-5-4-9(3)11(6-10)18(13,16)17/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyZRVRBMFWOPOQKI-UHFFFAOYSA-N
XLogP2.31
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride
CID 43523684
2-methyl-5-(2,2,3,3-tetrafluoropropylcarbamoyl)benzenesulfonyl chloride
CID 106295733
2-methyl-5-(3-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65370050
5-(4-methoxybutan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 65396135
5-[(2-ethoxy-2-methylpropyl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 114944525
5-(heptan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 65371017
4-chloro-3-[(2,5-dimethylphenyl)sulfamoyl]-N-(2-methylpropyl)benzamide
CID 126388378
3-[(3-chloro-2-hydroxypropyl)amino]-4-methyl-N-(2-methylpropyl)benzamide
CID 168637118
4-ethyl-N-(2-methylpropyl)-3-sulfamoylbenzamide
CID 65374609
2-bromo-5-(2,3,3-trimethylbutylcarbamoyl)benzenesulfonyl chloride
CID 83145232
3-bromo-2-methoxy-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
CID 65367557
5-(2,3-dimethylbutylcarbamoyl)-2-methoxybenzenesulfonyl chloride
CID 65398816

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 2-methyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride (CID 65367998) is 2-methyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-methyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 2-methyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride is Cc1ccc(C(=O)NCC(C)C)cc1S(=O)(=O)Cl.
What is the InChIKey of 2-methyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is ZRVRBMFWOPOQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-8(2)7-14-12(15)10-5-4-9(3)11(6-10)18(13,16)17/h4-6,8H,7H2,1-3H3,(H,14,15).
What are the key properties of 2-methyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride?
2-methyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 289.78 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65367998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).