3-chloro-5-[cyclobutylmethyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride

C14H17Cl2NO3S — CID 107100665

IUPAC3-chloro-5-[cyclobutylmethyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride
SMILESCc1c(Cl)cc(S(=O)(=O)Cl)cc1C(=O)N(C)CC1CCC1
InChIInChI=1S/C14H17Cl2NO3S/c1-9-12(6-11(7-13(9)15)21(16,19)20)14(18)17(2)8-10-4-3-5-10/h6-7,10H,3-5,8H2,1-2H3
InChIKeyVMFMBEPZPLHZBV-UHFFFAOYSA-N
MW350.27 g/mol
LogP3.45
Rot. Bonds4

About 3-chloro-5-[cyclobutylmethyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride

3-chloro-5-[cyclobutylmethyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride (PubChem CID 107100665) has the molecular formula C14H17Cl2NO3S and a molecular weight of 350.27 g/mol. Its IUPAC name is 3-chloro-5-[cyclobutylmethyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-5-[cyclobutylmethyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride
PubChem CID107100665
Molecular FormulaC14H17Cl2NO3S
Molecular Weight350.27 g/mol
Exact Mass349.03
IUPAC Name3-chloro-5-[cyclobutylmethyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride
SMILESCc1c(Cl)cc(S(=O)(=O)Cl)cc1C(=O)N(C)CC1CCC1
InChIInChI=1S/C14H17Cl2NO3S/c1-9-12(6-11(7-13(9)15)21(16,19)20)14(18)17(2)8-10-4-3-5-10/h6-7,10H,3-5,8H2,1-2H3
InChIKeyVMFMBEPZPLHZBV-UHFFFAOYSA-N
XLogP3.45
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-2-fluoro-N-methyl-N-pent-4-enyl-5-sulfamoylbenzamide
CID 75436555
N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethyl-5-methylsulfonylbenzamide
CID 18082505
N-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylsulfamoyl)-N,2-dimethylbenzamide
CID 18083837
N-[(2-chloro-6-fluorophenyl)methyl]-5-(diethylsulfamoyl)-N,2-dimethylbenzamide
CID 31492766
5-Chloro-2-fluoro-3-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65367055
5-Chloro-2-fluoro-3-(piperidine-1-carbonyl)benzenesulfonyl chloride
CID 65367247
5-Chloro-2-fluoro-3-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65367301
5-Chloro-2-fluoro-3-(3-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65367724
5-Chloro-2-fluoro-3-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
CID 65367753
3-(Azepane-1-carbonyl)-5-chloro-2-fluorobenzenesulfonyl chloride
CID 65367775
5-Chloro-2-fluoro-3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 65367962
5-Chloro-3-(diethylcarbamoyl)-2-fluorobenzenesulfonyl chloride
CID 65368596

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[cyclobutylmethyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride?
The IUPAC name of 3-chloro-5-[cyclobutylmethyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride (CID 107100665) is 3-chloro-5-[cyclobutylmethyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-5-[cyclobutylmethyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-chloro-5-[cyclobutylmethyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride is Cc1c(Cl)cc(S(=O)(=O)Cl)cc1C(=O)N(C)CC1CCC1.
What is the InChIKey of 3-chloro-5-[cyclobutylmethyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride?
The InChIKey is VMFMBEPZPLHZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3S/c1-9-12(6-11(7-13(9)15)21(16,19)20)14(18)17(2)8-10-4-3-5-10/h6-7,10H,3-5,8H2,1-2H3.
What are the key properties of 3-chloro-5-[cyclobutylmethyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride?
3-chloro-5-[cyclobutylmethyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride has a molecular weight of 350.27 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[cyclobutylmethyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 107100665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).