4-chloro-3-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride

C13H17Cl2NO3S — CID 65370538

IUPAC4-chloro-3-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
SMILESCCCCCN(C)C(=O)c1cc(S(=O)(=O)Cl)ccc1Cl
InChIInChI=1S/C13H17Cl2NO3S/c1-3-4-5-8-16(2)13(17)11-9-10(20(15,18)19)6-7-12(11)14/h6-7,9H,3-5,8H2,1-2H3
InChIKeyGBVPVCGZTDGFKT-UHFFFAOYSA-N
MW338.26 g/mol
LogP3.53
Rot. Bonds6

About 4-chloro-3-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride

4-chloro-3-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride (PubChem CID 65370538) has the molecular formula C13H17Cl2NO3S and a molecular weight of 338.26 g/mol. Its IUPAC name is 4-chloro-3-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-chloro-3-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
PubChem CID65370538
Molecular FormulaC13H17Cl2NO3S
Molecular Weight338.26 g/mol
Exact Mass337.03
IUPAC Name4-chloro-3-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
SMILESCCCCCN(C)C(=O)c1cc(S(=O)(=O)Cl)ccc1Cl
InChIInChI=1S/C13H17Cl2NO3S/c1-3-4-5-8-16(2)13(17)11-9-10(20(15,18)19)6-7-12(11)14/h6-7,9H,3-5,8H2,1-2H3
InChIKeyGBVPVCGZTDGFKT-UHFFFAOYSA-N
XLogP3.53
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[butyl(methyl)carbamoyl]benzenesulfonyl chloride
CID 18071644
N-butyl-2-chloro-5-[(4-fluorophenyl)sulfamoyl]-N-methylbenzamide
CID 32904267
3,4-dichloro-5-[methyl(propyl)carbamoyl]benzenesulfonyl chloride
CID 65371289
5-bromo-N-butyl-2-chloro-N-methylbenzamide
CID 60653969
4-fluoro-2-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
CID 60875056
2,4-dimethyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
CID 65371687
3-[butan-2-yl(ethyl)carbamoyl]-4-chlorobenzenesulfonyl chloride
CID 65370343
4-chloro-3-[cyclopentyl(ethyl)carbamoyl]benzenesulfonyl chloride
CID 65372864
2-methyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
CID 65371307
3-chloro-5-[3-methoxypropyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride
CID 107100667
2-chloro-N-pentyl-N-propan-2-yl-5-sulfanylbenzamide
CID 107026400
1-cyclopropyl-5-[methyl(pentyl)carbamoyl]pyrrole-3-sulfonyl chloride
CID 114611191

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride?
The IUPAC name of 4-chloro-3-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride (CID 65370538) is 4-chloro-3-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-chloro-3-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 4-chloro-3-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride is CCCCCN(C)C(=O)c1cc(S(=O)(=O)Cl)ccc1Cl.
What is the InChIKey of 4-chloro-3-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride?
The InChIKey is GBVPVCGZTDGFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO3S/c1-3-4-5-8-16(2)13(17)11-9-10(20(15,18)19)6-7-12(11)14/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of 4-chloro-3-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride?
4-chloro-3-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride has a molecular weight of 338.26 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 65370538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).