5-(2,3-dimethylbutylcarbamoyl)-2-methoxybenzenesulfonyl chloride

C14H20ClNO4S — CID 65398816

IUPAC5-(2,3-dimethylbutylcarbamoyl)-2-methoxybenzenesulfonyl chloride
SMILESCOc1ccc(C(=O)NCC(C)C(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H20ClNO4S/c1-9(2)10(3)8-16-14(17)11-5-6-12(20-4)13(7-11)21(15,18)19/h5-7,9-10H,8H2,1-4H3,(H,16,17)
InChIKeyYLTFRIJJMKJTII-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.64
Rot. Bonds6

About 5-(2,3-dimethylbutylcarbamoyl)-2-methoxybenzenesulfonyl chloride

5-(2,3-dimethylbutylcarbamoyl)-2-methoxybenzenesulfonyl chloride (PubChem CID 65398816) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is 5-(2,3-dimethylbutylcarbamoyl)-2-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name5-(2,3-dimethylbutylcarbamoyl)-2-methoxybenzenesulfonyl chloride
PubChem CID65398816
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name5-(2,3-dimethylbutylcarbamoyl)-2-methoxybenzenesulfonyl chloride
SMILESCOc1ccc(C(=O)NCC(C)C(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H20ClNO4S/c1-9(2)10(3)8-16-14(17)11-5-6-12(20-4)13(7-11)21(15,18)19/h5-7,9-10H,8H2,1-4H3,(H,16,17)
InChIKeyYLTFRIJJMKJTII-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-5-[(3-methoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 65397770
2-methoxy-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 65367764
2-methoxy-5-(propylcarbamoyl)benzenesulfonyl chloride
CID 65368631
2-methoxy-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368816
5-(hexylcarbamoyl)-2-methoxybenzenesulfonyl chloride
CID 65397075
N-[(2S)-2-(dimethylamino)propyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 126838118
5-acetyl-2-methoxybenzenesulfonyl chloride
CID 4737384
N-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 64598050
2-methoxy-5-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride
CID 65368575
2-methyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
CID 65367998
N-(2,3-dimethylbutyl)-4-ethyl-3-sulfamoylbenzamide
CID 65379984
2-methoxy-5-[2-(2-methoxypropylamino)-2-oxoethyl]benzenesulfonyl chloride
CID 102701097

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethylbutylcarbamoyl)-2-methoxybenzenesulfonyl chloride?
The IUPAC name of 5-(2,3-dimethylbutylcarbamoyl)-2-methoxybenzenesulfonyl chloride (CID 65398816) is 5-(2,3-dimethylbutylcarbamoyl)-2-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 5-(2,3-dimethylbutylcarbamoyl)-2-methoxybenzenesulfonyl chloride?
The canonical SMILES for 5-(2,3-dimethylbutylcarbamoyl)-2-methoxybenzenesulfonyl chloride is COc1ccc(C(=O)NCC(C)C(C)C)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-(2,3-dimethylbutylcarbamoyl)-2-methoxybenzenesulfonyl chloride?
The InChIKey is YLTFRIJJMKJTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-9(2)10(3)8-16-14(17)11-5-6-12(20-4)13(7-11)21(15,18)19/h5-7,9-10H,8H2,1-4H3,(H,16,17).
What are the key properties of 5-(2,3-dimethylbutylcarbamoyl)-2-methoxybenzenesulfonyl chloride?
5-(2,3-dimethylbutylcarbamoyl)-2-methoxybenzenesulfonyl chloride has a molecular weight of 333.84 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethylbutylcarbamoyl)-2-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 65398816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).