3-[butan-2-yl(ethyl)carbamoyl]-4-chlorobenzenesulfonyl chloride

C13H17Cl2NO3S — CID 65370343

IUPAC3-[butan-2-yl(ethyl)carbamoyl]-4-chlorobenzenesulfonyl chloride
SMILESCCC(C)N(CC)C(=O)c1cc(S(=O)(=O)Cl)ccc1Cl
InChIInChI=1S/C13H17Cl2NO3S/c1-4-9(3)16(5-2)13(17)11-8-10(20(15,18)19)6-7-12(11)14/h6-9H,4-5H2,1-3H3
InChIKeyVRJUMHHZYFLLPM-UHFFFAOYSA-N
MW338.26 g/mol
LogP3.53
Rot. Bonds5

About 3-[butan-2-yl(ethyl)carbamoyl]-4-chlorobenzenesulfonyl chloride

3-[butan-2-yl(ethyl)carbamoyl]-4-chlorobenzenesulfonyl chloride (PubChem CID 65370343) has the molecular formula C13H17Cl2NO3S and a molecular weight of 338.26 g/mol. Its IUPAC name is 3-[butan-2-yl(ethyl)carbamoyl]-4-chlorobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-[butan-2-yl(ethyl)carbamoyl]-4-chlorobenzenesulfonyl chloride
PubChem CID65370343
Molecular FormulaC13H17Cl2NO3S
Molecular Weight338.26 g/mol
Exact Mass337.03
IUPAC Name3-[butan-2-yl(ethyl)carbamoyl]-4-chlorobenzenesulfonyl chloride
SMILESCCC(C)N(CC)C(=O)c1cc(S(=O)(=O)Cl)ccc1Cl
InChIInChI=1S/C13H17Cl2NO3S/c1-4-9(3)16(5-2)13(17)11-8-10(20(15,18)19)6-7-12(11)14/h6-9H,4-5H2,1-3H3
InChIKeyVRJUMHHZYFLLPM-UHFFFAOYSA-N
XLogP3.53
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-[2-methoxyethyl(propan-2-yl)carbamoyl]benzenesulfonyl chloride
CID 82942854
4-chloro-3-[cyclopentyl(ethyl)carbamoyl]benzenesulfonyl chloride
CID 65372864
5-[butan-2-yl(ethyl)carbamoyl]-2,4-difluorobenzenesulfonyl chloride
CID 65370918
3-[butan-2-yl(ethyl)carbamoyl]-5-chloro-2-fluorobenzenesulfonyl chloride
CID 65372645
4-chloro-3-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
CID 65370538
4-chloro-3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 65368010
N-butan-2-yl-N-ethyl-2,3-dimethyl-5-sulfamoylbenzamide
CID 65387000
3-[ethyl(propan-2-yl)carbamoyl]-4-fluoro-5-methylbenzenesulfonyl chloride
CID 81479215
N-butan-2-yl-2-chloro-N-ethylfuran-3-carboxamide
CID 106685395
2-[butan-2-yl-(2-chloro-5-hydroxybenzoyl)amino]acetic acid
CID 106500217
N-butan-2-yl-5-chloro-N-ethyl-2-nitrobenzamide
CID 43274565
2-chloro-5-(diethylsulfamoyl)benzoate
CID 4206054

Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl(ethyl)carbamoyl]-4-chlorobenzenesulfonyl chloride?
The IUPAC name of 3-[butan-2-yl(ethyl)carbamoyl]-4-chlorobenzenesulfonyl chloride (CID 65370343) is 3-[butan-2-yl(ethyl)carbamoyl]-4-chlorobenzenesulfonyl chloride.
What is the SMILES notation for 3-[butan-2-yl(ethyl)carbamoyl]-4-chlorobenzenesulfonyl chloride?
The canonical SMILES for 3-[butan-2-yl(ethyl)carbamoyl]-4-chlorobenzenesulfonyl chloride is CCC(C)N(CC)C(=O)c1cc(S(=O)(=O)Cl)ccc1Cl.
What is the InChIKey of 3-[butan-2-yl(ethyl)carbamoyl]-4-chlorobenzenesulfonyl chloride?
The InChIKey is VRJUMHHZYFLLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO3S/c1-4-9(3)16(5-2)13(17)11-8-10(20(15,18)19)6-7-12(11)14/h6-9H,4-5H2,1-3H3.
What are the key properties of 3-[butan-2-yl(ethyl)carbamoyl]-4-chlorobenzenesulfonyl chloride?
3-[butan-2-yl(ethyl)carbamoyl]-4-chlorobenzenesulfonyl chloride has a molecular weight of 338.26 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl(ethyl)carbamoyl]-4-chlorobenzenesulfonyl chloride is sourced from PubChem (CID 65370343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).