3-(3-methoxypropylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride

C14H20ClNO4S — CID 65368259

IUPAC3-(3-methoxypropylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride
SMILESCOCCCNC(=O)c1c(C)cc(C)c(S(=O)(=O)Cl)c1C
InChIInChI=1S/C14H20ClNO4S/c1-9-8-10(2)13(21(15,18)19)11(3)12(9)14(17)16-6-5-7-20-4/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyIUWFFNIEWXRFAH-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.31
Rot. Bonds6

About 3-(3-methoxypropylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride

3-(3-methoxypropylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride (PubChem CID 65368259) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is 3-(3-methoxypropylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(3-methoxypropylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride
PubChem CID65368259
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name3-(3-methoxypropylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride
SMILESCOCCCNC(=O)c1c(C)cc(C)c(S(=O)(=O)Cl)c1C
InChIInChI=1S/C14H20ClNO4S/c1-9-8-10(2)13(21(15,18)19)11(3)12(9)14(17)16-6-5-7-20-4/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyIUWFFNIEWXRFAH-UHFFFAOYSA-N
XLogP2.31
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluoroethylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride
CID 114267172
3-(3-methoxypropylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65368308
tert-butyl 3-chlorosulfonyl-2,4,6-trimethylbenzoate
CID 65397126
5-(2-methoxyethylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride
CID 65368514
4-[2-(2-methoxyethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride
CID 82911967
2,5-dimethoxy-N-(3-methoxypropyl)-4-methylbenzamide
CID 110763222
2,4-dichloro-3-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride
CID 65396023
N-(1-methoxypropan-2-yl)-2,4,6-trimethyl-3-sulfamoylbenzamide
CID 65374186
N-(3-methoxypropyl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 43890192
2-bromo-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 65368304
4-fluoro-3-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 65367662
2-hydroxy-N-(3-methoxypropyl)-3,4-dimethylbenzamide
CID 47268064

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride?
The IUPAC name of 3-(3-methoxypropylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride (CID 65368259) is 3-(3-methoxypropylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride.
What is the SMILES notation for 3-(3-methoxypropylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride?
The canonical SMILES for 3-(3-methoxypropylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride is COCCCNC(=O)c1c(C)cc(C)c(S(=O)(=O)Cl)c1C.
What is the InChIKey of 3-(3-methoxypropylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride?
The InChIKey is IUWFFNIEWXRFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-9-8-10(2)13(21(15,18)19)11(3)12(9)14(17)16-6-5-7-20-4/h8H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 3-(3-methoxypropylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride?
3-(3-methoxypropylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride has a molecular weight of 333.84 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride is sourced from PubChem (CID 65368259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).