5-(hexylcarbamoyl)-2-methoxybenzenesulfonyl chloride

C14H20ClNO4S — CID 65397075

IUPAC5-(hexylcarbamoyl)-2-methoxybenzenesulfonyl chloride
SMILESCCCCCCNC(=O)c1ccc(OC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H20ClNO4S/c1-3-4-5-6-9-16-14(17)11-7-8-12(20-2)13(10-11)21(15,18)19/h7-8,10H,3-6,9H2,1-2H3,(H,16,17)
InChIKeyRIMXOAKHWBMWQR-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.93
Rot. Bonds8

About 5-(hexylcarbamoyl)-2-methoxybenzenesulfonyl chloride

5-(hexylcarbamoyl)-2-methoxybenzenesulfonyl chloride (PubChem CID 65397075) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is 5-(hexylcarbamoyl)-2-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name5-(hexylcarbamoyl)-2-methoxybenzenesulfonyl chloride
PubChem CID65397075
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name5-(hexylcarbamoyl)-2-methoxybenzenesulfonyl chloride
SMILESCCCCCCNC(=O)c1ccc(OC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H20ClNO4S/c1-3-4-5-6-9-16-14(17)11-7-8-12(20-2)13(10-11)21(15,18)19/h7-8,10H,3-6,9H2,1-2H3,(H,16,17)
InChIKeyRIMXOAKHWBMWQR-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

2-methoxy-5-(propylcarbamoyl)benzenesulfonyl chloride
CID 65368631
3-(tert-butylsulfamoyl)-4-methoxy-N-pentylbenzamide
CID 35812177
3,4-dimethoxy-N-octadecylbenzamide
CID 20530777
2-methoxy-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 65367764
4-methoxy-N-pentyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40742279
5-[2-(butylamino)-2-oxoethyl]-2-methoxybenzenesulfonyl chloride
CID 65367934
N-hexyl-4-hydroxy-3-methoxybenzamide
CID 177108145
3-bromo-4-methoxy-N-pentylbenzamide
CID 60660286
3-(hexylcarbamoyl)-4-methoxybenzenesulfonyl chloride
CID 65398804
3-(ethylsulfamoyl)-4-methoxy-N-(3-methoxypropyl)benzamide
CID 45373616
5-(2,3-dimethylbutylcarbamoyl)-2-methoxybenzenesulfonyl chloride
CID 65398816
2-methoxy-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368816

Frequently Asked Questions

What is the IUPAC name of 5-(hexylcarbamoyl)-2-methoxybenzenesulfonyl chloride?
The IUPAC name of 5-(hexylcarbamoyl)-2-methoxybenzenesulfonyl chloride (CID 65397075) is 5-(hexylcarbamoyl)-2-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 5-(hexylcarbamoyl)-2-methoxybenzenesulfonyl chloride?
The canonical SMILES for 5-(hexylcarbamoyl)-2-methoxybenzenesulfonyl chloride is CCCCCCNC(=O)c1ccc(OC)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 5-(hexylcarbamoyl)-2-methoxybenzenesulfonyl chloride?
The InChIKey is RIMXOAKHWBMWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-3-4-5-6-9-16-14(17)11-7-8-12(20-2)13(10-11)21(15,18)19/h7-8,10H,3-6,9H2,1-2H3,(H,16,17).
What are the key properties of 5-(hexylcarbamoyl)-2-methoxybenzenesulfonyl chloride?
5-(hexylcarbamoyl)-2-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 5-(hexylcarbamoyl)-2-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 65397075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).