5-(2,2-dimethylbutylcarbamoyl)-2-ethylbenzenesulfonyl chloride

C15H22ClNO3S — CID 103465603

IUPAC5-(2,2-dimethylbutylcarbamoyl)-2-ethylbenzenesulfonyl chloride
SMILESCCc1ccc(C(=O)NCC(C)(C)CC)cc1S(=O)(=O)Cl
InChIInChI=1S/C15H22ClNO3S/c1-5-11-7-8-12(9-13(11)21(16,19)20)14(18)17-10-15(3,4)6-2/h7-9H,5-6,10H2,1-4H3,(H,17,18)
InChIKeyNXAXDWSPPPUKGQ-UHFFFAOYSA-N
MW331.87 g/mol
LogP3.34
Rot. Bonds6

About 5-(2,2-dimethylbutylcarbamoyl)-2-ethylbenzenesulfonyl chloride

5-(2,2-dimethylbutylcarbamoyl)-2-ethylbenzenesulfonyl chloride (PubChem CID 103465603) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is 5-(2,2-dimethylbutylcarbamoyl)-2-ethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name5-(2,2-dimethylbutylcarbamoyl)-2-ethylbenzenesulfonyl chloride
PubChem CID103465603
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC Name5-(2,2-dimethylbutylcarbamoyl)-2-ethylbenzenesulfonyl chloride
SMILESCCc1ccc(C(=O)NCC(C)(C)CC)cc1S(=O)(=O)Cl
InChIInChI=1S/C15H22ClNO3S/c1-5-11-7-8-12(9-13(11)21(16,19)20)14(18)17-10-15(3,4)6-2/h7-9H,5-6,10H2,1-4H3,(H,17,18)
InChIKeyNXAXDWSPPPUKGQ-UHFFFAOYSA-N
XLogP3.34
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-5-(2-methoxyethylcarbamoyl)benzenesulfonyl chloride
CID 65368607
2-ethyl-5-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride
CID 65397363
2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride
CID 43523684
5-[(2-ethoxy-2-methylpropyl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 114944525
5-(cyclohexylcarbamoyl)-2-ethylbenzenesulfonyl chloride
CID 65367205
2-ethyl-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
CID 65396832
2-ethyl-5-(4-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65397858
2-methyl-5-(2,2,3,3-tetrafluoropropylcarbamoyl)benzenesulfonyl chloride
CID 106295733
2-chloro-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride
CID 65371621
3-amino-N-(2,2-dimethylbutyl)benzamide
CID 103459945
5-(2,2-dimethylbutylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride
CID 103465541
3,4-dichloro-N-(2,2-dimethylbutyl)-5-sulfamoylbenzamide
CID 103465720

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylbutylcarbamoyl)-2-ethylbenzenesulfonyl chloride?
The IUPAC name of 5-(2,2-dimethylbutylcarbamoyl)-2-ethylbenzenesulfonyl chloride (CID 103465603) is 5-(2,2-dimethylbutylcarbamoyl)-2-ethylbenzenesulfonyl chloride.
What is the SMILES notation for 5-(2,2-dimethylbutylcarbamoyl)-2-ethylbenzenesulfonyl chloride?
The canonical SMILES for 5-(2,2-dimethylbutylcarbamoyl)-2-ethylbenzenesulfonyl chloride is CCc1ccc(C(=O)NCC(C)(C)CC)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-(2,2-dimethylbutylcarbamoyl)-2-ethylbenzenesulfonyl chloride?
The InChIKey is NXAXDWSPPPUKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-5-11-7-8-12(9-13(11)21(16,19)20)14(18)17-10-15(3,4)6-2/h7-9H,5-6,10H2,1-4H3,(H,17,18).
What are the key properties of 5-(2,2-dimethylbutylcarbamoyl)-2-ethylbenzenesulfonyl chloride?
5-(2,2-dimethylbutylcarbamoyl)-2-ethylbenzenesulfonyl chloride has a molecular weight of 331.87 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylbutylcarbamoyl)-2-ethylbenzenesulfonyl chloride is sourced from PubChem (CID 103465603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).