3,4-dimethyl-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride

C14H20ClNO3S — CID 65368768

IUPAC3,4-dimethyl-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride
SMILESCCCC(C)NC(=O)c1cc(S(=O)(=O)Cl)cc(C)c1C
InChIInChI=1S/C14H20ClNO3S/c1-5-6-10(3)16-14(17)13-8-12(20(15,18)19)7-9(2)11(13)4/h7-8,10H,5-6H2,1-4H3,(H,16,17)
InChIKeyBUUQGFAJTUVMJB-UHFFFAOYSA-N
MW317.84 g/mol
LogP3.15
Rot. Bonds5

About 3,4-dimethyl-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride

3,4-dimethyl-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65368768) has the molecular formula C14H20ClNO3S and a molecular weight of 317.84 g/mol. Its IUPAC name is 3,4-dimethyl-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3,4-dimethyl-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride
PubChem CID65368768
Molecular FormulaC14H20ClNO3S
Molecular Weight317.84 g/mol
Exact Mass317.09
IUPAC Name3,4-dimethyl-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride
SMILESCCCC(C)NC(=O)c1cc(S(=O)(=O)Cl)cc(C)c1C
InChIInChI=1S/C14H20ClNO3S/c1-5-6-10(3)16-14(17)13-8-12(20(15,18)19)7-9(2)11(13)4/h7-8,10H,5-6H2,1-4H3,(H,16,17)
InChIKeyBUUQGFAJTUVMJB-UHFFFAOYSA-N
XLogP3.15
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dimethyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
CID 65368199
3-chloro-5-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 107100658
4-fluoro-3-(1-methoxypropan-2-ylcarbamoyl)-5-methylbenzenesulfonyl chloride
CID 81478510
2-fluoro-3-methyl-N-pentan-2-yl-5-sulfamoylbenzamide
CID 81478345
3-methyl-4-(5-methylhexan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 63927112
2-methyl-N-pentan-2-yl-5-sulfamoylbenzamide
CID 46522108
5-chlorosulfonyl-2,3-dimethylbenzoyl chloride
CID 116739998
3-chloro-4-methyl-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 107100588
3-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 62118773
3-(cyclobutylmethylcarbamoyl)-4,5-dimethylbenzenesulfonyl chloride
CID 65370161
2,3-dimethyl-N-pentan-2-ylbenzamide
CID 71253299
methyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 43436740

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 3,4-dimethyl-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride (CID 65368768) is 3,4-dimethyl-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3,4-dimethyl-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 3,4-dimethyl-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride is CCCC(C)NC(=O)c1cc(S(=O)(=O)Cl)cc(C)c1C.
What is the InChIKey of 3,4-dimethyl-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is BUUQGFAJTUVMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3S/c1-5-6-10(3)16-14(17)13-8-12(20(15,18)19)7-9(2)11(13)4/h7-8,10H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 3,4-dimethyl-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride?
3,4-dimethyl-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 317.84 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65368768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).