5-[butyl(methyl)carbamoyl]-2-ethoxybenzenesulfonyl chloride

C14H20ClNO4S — CID 65370070

IUPAC5-[butyl(methyl)carbamoyl]-2-ethoxybenzenesulfonyl chloride
SMILESCCCCN(C)C(=O)c1ccc(OCC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H20ClNO4S/c1-4-6-9-16(3)14(17)11-7-8-12(20-5-2)13(10-11)21(15,18)19/h7-8,10H,4-6,9H2,1-3H3
InChIKeyXZSAPVYRDIQQHC-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.88
Rot. Bonds7

About 5-[butyl(methyl)carbamoyl]-2-ethoxybenzenesulfonyl chloride

5-[butyl(methyl)carbamoyl]-2-ethoxybenzenesulfonyl chloride (PubChem CID 65370070) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is 5-[butyl(methyl)carbamoyl]-2-ethoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name5-[butyl(methyl)carbamoyl]-2-ethoxybenzenesulfonyl chloride
PubChem CID65370070
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name5-[butyl(methyl)carbamoyl]-2-ethoxybenzenesulfonyl chloride
SMILESCCCCN(C)C(=O)c1ccc(OCC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H20ClNO4S/c1-4-6-9-16(3)14(17)11-7-8-12(20-5-2)13(10-11)21(15,18)19/h7-8,10H,4-6,9H2,1-3H3
InChIKeyXZSAPVYRDIQQHC-UHFFFAOYSA-N
XLogP2.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-4-ethoxy-N-methyl-3-sulfamoylbenzamide
CID 65373100
2-bromo-5-[butyl(methyl)carbamoyl]benzenesulfonyl chloride
CID 65370836
2-methyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
CID 65371307
4-[butyl(methyl)carbamoyl]benzenesulfonyl chloride
CID 18071644
3-chlorosulfonyl-4-heptoxybenzoic acid
CID 43327834
2-bromo-5-[butyl(methyl)carbamoyl]-3-chlorobenzenesulfonyl chloride
CID 81295735
5-[2-methoxyethyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 65370990
N-butyl-4-chloro-N-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 52539969
N-butyl-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N-methylbenzamide
CID 55547953
N-butyl-4-[butyl(methyl)sulfamoyl]-N-methylbenzamide
CID 109061421
5-[ethyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 65372594
N-(5-chloropentyl)-3,4-dimethoxy-N-methylbenzamide
CID 107205814

Frequently Asked Questions

What is the IUPAC name of 5-[butyl(methyl)carbamoyl]-2-ethoxybenzenesulfonyl chloride?
The IUPAC name of 5-[butyl(methyl)carbamoyl]-2-ethoxybenzenesulfonyl chloride (CID 65370070) is 5-[butyl(methyl)carbamoyl]-2-ethoxybenzenesulfonyl chloride.
What is the SMILES notation for 5-[butyl(methyl)carbamoyl]-2-ethoxybenzenesulfonyl chloride?
The canonical SMILES for 5-[butyl(methyl)carbamoyl]-2-ethoxybenzenesulfonyl chloride is CCCCN(C)C(=O)c1ccc(OCC)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 5-[butyl(methyl)carbamoyl]-2-ethoxybenzenesulfonyl chloride?
The InChIKey is XZSAPVYRDIQQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-4-6-9-16(3)14(17)11-7-8-12(20-5-2)13(10-11)21(15,18)19/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of 5-[butyl(methyl)carbamoyl]-2-ethoxybenzenesulfonyl chloride?
5-[butyl(methyl)carbamoyl]-2-ethoxybenzenesulfonyl chloride has a molecular weight of 333.84 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[butyl(methyl)carbamoyl]-2-ethoxybenzenesulfonyl chloride is sourced from PubChem (CID 65370070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).