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

C13H17Cl2NO4S — CID 107100667

IUPAC3-chloro-5-[3-methoxypropyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride
SMILESCOCCCN(C)C(=O)c1cc(S(=O)(=O)Cl)cc(Cl)c1C
InChIInChI=1S/C13H17Cl2NO4S/c1-9-11(13(17)16(2)5-4-6-20-3)7-10(8-12(9)14)21(15,18)19/h7-8H,4-6H2,1-3H3
InChIKeyKWTODPNXRAHGPA-UHFFFAOYSA-N
MW354.26 g/mol
LogP2.68
Rot. Bonds6

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

3-chloro-5-[3-methoxypropyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride (PubChem CID 107100667) has the molecular formula C13H17Cl2NO4S and a molecular weight of 354.26 g/mol. Its IUPAC name is 3-chloro-5-[3-methoxypropyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-5-[3-methoxypropyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride
PubChem CID107100667
Molecular FormulaC13H17Cl2NO4S
Molecular Weight354.26 g/mol
Exact Mass353.03
IUPAC Name3-chloro-5-[3-methoxypropyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride
SMILESCOCCCN(C)C(=O)c1cc(S(=O)(=O)Cl)cc(Cl)c1C
InChIInChI=1S/C13H17Cl2NO4S/c1-9-11(13(17)16(2)5-4-6-20-3)7-10(8-12(9)14)21(15,18)19/h7-8H,4-6H2,1-3H3
InChIKeyKWTODPNXRAHGPA-UHFFFAOYSA-N
XLogP2.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-[3-methoxypropyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 65396460
3-chloro-5-[3-methoxypropyl(methyl)carbamoyl]benzenesulfonyl chloride
CID 65396840
3-chloro-4-methyl-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride
CID 107100677
3-chloro-5-[cyclobutylmethyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride
CID 107100665
5-[3-methoxypropyl(methyl)carbamoyl]-1-methylpyrrole-3-sulfonyl chloride
CID 65366837
3-chloro-N-(3-methoxypropyl)-N,4-dimethyl-5-sulfamoylbenzamide
CID 65387897
3,4-dichloro-5-[methyl(propyl)carbamoyl]benzenesulfonyl chloride
CID 65371289
3-fluoro-5-[3-methoxypropyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 65397034
2-fluoro-N-(3-methoxypropyl)-N,3-dimethyl-5-sulfamoylbenzamide
CID 81482028
4-chloro-3-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
CID 65370538
5-[3-methoxypropyl(methyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride
CID 65398763
3-chloro-4-methyl-5-(methylcarbamoyl)benzenesulfonyl chloride
CID 107100578

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[3-methoxypropyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride?
The IUPAC name of 3-chloro-5-[3-methoxypropyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride (CID 107100667) is 3-chloro-5-[3-methoxypropyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-5-[3-methoxypropyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-chloro-5-[3-methoxypropyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride is COCCCN(C)C(=O)c1cc(S(=O)(=O)Cl)cc(Cl)c1C.
What is the InChIKey of 3-chloro-5-[3-methoxypropyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride?
The InChIKey is KWTODPNXRAHGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO4S/c1-9-11(13(17)16(2)5-4-6-20-3)7-10(8-12(9)14)21(15,18)19/h7-8H,4-6H2,1-3H3.
What are the key properties of 3-chloro-5-[3-methoxypropyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride?
3-chloro-5-[3-methoxypropyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride has a molecular weight of 354.26 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[3-methoxypropyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 107100667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).