3-(hexylcarbamoyl)-4-methoxybenzenesulfonyl chloride

C14H20ClNO4S — CID 65398804

IUPAC3-(hexylcarbamoyl)-4-methoxybenzenesulfonyl chloride
SMILESCCCCCCNC(=O)c1cc(S(=O)(=O)Cl)ccc1OC
InChIInChI=1S/C14H20ClNO4S/c1-3-4-5-6-9-16-14(17)12-10-11(21(15,18)19)7-8-13(12)20-2/h7-8,10H,3-6,9H2,1-2H3,(H,16,17)
InChIKeyQSQVCJMUVXYHFR-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.93
Rot. Bonds8

About 3-(hexylcarbamoyl)-4-methoxybenzenesulfonyl chloride

3-(hexylcarbamoyl)-4-methoxybenzenesulfonyl chloride (PubChem CID 65398804) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is 3-(hexylcarbamoyl)-4-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(hexylcarbamoyl)-4-methoxybenzenesulfonyl chloride
PubChem CID65398804
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name3-(hexylcarbamoyl)-4-methoxybenzenesulfonyl chloride
SMILESCCCCCCNC(=O)c1cc(S(=O)(=O)Cl)ccc1OC
InChIInChI=1S/C14H20ClNO4S/c1-3-4-5-6-9-16-14(17)12-10-11(21(15,18)19)7-8-13(12)20-2/h7-8,10H,3-6,9H2,1-2H3,(H,16,17)
InChIKeyQSQVCJMUVXYHFR-UHFFFAOYSA-N
XLogP2.93
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 52.93
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

N-butyl-2-methoxy-5-sulfamoylbenzamide
CID 31321939
5-chloro-N-hexyl-2-methoxybenzamide
CID 4106403
5-bromo-N-heptyl-2-methoxybenzamide
CID 17094234
5-(hexylcarbamoyl)-2-methoxybenzenesulfonyl chloride
CID 65397075
N-hexyl-2,4,5-trimethoxybenzamide
CID 32646107
4-(nonylcarbamoyl)benzenesulfonyl chloride
CID 110823481
2-methoxy-N-tridecylbenzamide
CID 139819873
2-methoxy-5-(methylsulfamoyl)-N-propylbenzamide
CID 27260718
methyl 5-chlorosulfonyl-2-methoxybenzoate
CID 43436733
N-butyl-5-iodo-2-methoxybenzamide
CID 132553879
2,3,4-trimethoxy-N-nonylbenzamide
CID 46549952
N-[3-(diethylamino)propyl]-5-(ethylsulfamoyl)-2-methoxybenzamide
CID 19257901

Frequently Asked Questions

What is the IUPAC name of 3-(hexylcarbamoyl)-4-methoxybenzenesulfonyl chloride?
The IUPAC name of 3-(hexylcarbamoyl)-4-methoxybenzenesulfonyl chloride (CID 65398804) is 3-(hexylcarbamoyl)-4-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 3-(hexylcarbamoyl)-4-methoxybenzenesulfonyl chloride?
The canonical SMILES for 3-(hexylcarbamoyl)-4-methoxybenzenesulfonyl chloride is CCCCCCNC(=O)c1cc(S(=O)(=O)Cl)ccc1OC.
What is the InChIKey of 3-(hexylcarbamoyl)-4-methoxybenzenesulfonyl chloride?
The InChIKey is QSQVCJMUVXYHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-3-4-5-6-9-16-14(17)12-10-11(21(15,18)19)7-8-13(12)20-2/h7-8,10H,3-6,9H2,1-2H3,(H,16,17).
What are the key properties of 3-(hexylcarbamoyl)-4-methoxybenzenesulfonyl chloride?
3-(hexylcarbamoyl)-4-methoxybenzenesulfonyl chloride has a molecular weight of 333.84 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexylcarbamoyl)-4-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 65398804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).