5-(1-ethoxypropan-2-ylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride

C14H20ClNO4S — CID 65396599

IUPAC5-(1-ethoxypropan-2-ylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride
SMILESCCOCC(C)NC(=O)c1cc(S(=O)(=O)Cl)c(C)cc1C
InChIInChI=1S/C14H20ClNO4S/c1-5-20-8-11(4)16-14(17)12-7-13(21(15,18)19)10(3)6-9(12)2/h6-7,11H,5,8H2,1-4H3,(H,16,17)
InChIKeyJAGZNCGHEYNDPD-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.39
Rot. Bonds6

About 5-(1-ethoxypropan-2-ylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride

5-(1-ethoxypropan-2-ylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride (PubChem CID 65396599) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is 5-(1-ethoxypropan-2-ylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name5-(1-ethoxypropan-2-ylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride
PubChem CID65396599
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name5-(1-ethoxypropan-2-ylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride
SMILESCCOCC(C)NC(=O)c1cc(S(=O)(=O)Cl)c(C)cc1C
InChIInChI=1S/C14H20ClNO4S/c1-5-20-8-11(4)16-14(17)12-7-13(21(15,18)19)10(3)6-9(12)2/h6-7,11H,5,8H2,1-4H3,(H,16,17)
InChIKeyJAGZNCGHEYNDPD-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(hexan-2-ylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride
CID 65396813
2-chloro-5-(1-ethoxypropan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65398326
N-(1-ethoxypropan-2-yl)-2-methyl-5-sulfanylbenzamide
CID 107027091
2,4-dichloro-N-(1-ethoxypropan-2-yl)-5-sulfamoylbenzamide
CID 65389005
5-(2-methoxyethylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride
CID 65368514
1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate
CID 103491146
methyl 5-chlorosulfonyl-2,4-dimethylbenzoate
CID 43436743
5-(4-methoxybutan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 65396135
N-(1-ethoxypropan-2-yl)-3-hydroxy-2-methylbenzamide
CID 82828956
N-(1-ethoxypropan-2-yl)-5-methyl-2-(propylamino)benzamide
CID 62510998
2-(1-ethoxypropan-2-ylcarbamoyl)-3,6-dimethylbenzoic acid
CID 103429008
N-(1-ethoxypropan-2-yl)-4-methoxy-3-sulfamoylbenzamide
CID 65389004

Frequently Asked Questions

What is the IUPAC name of 5-(1-ethoxypropan-2-ylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride?
The IUPAC name of 5-(1-ethoxypropan-2-ylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride (CID 65396599) is 5-(1-ethoxypropan-2-ylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 5-(1-ethoxypropan-2-ylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 5-(1-ethoxypropan-2-ylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride is CCOCC(C)NC(=O)c1cc(S(=O)(=O)Cl)c(C)cc1C.
What is the InChIKey of 5-(1-ethoxypropan-2-ylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride?
The InChIKey is JAGZNCGHEYNDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-5-20-8-11(4)16-14(17)12-7-13(21(15,18)19)10(3)6-9(12)2/h6-7,11H,5,8H2,1-4H3,(H,16,17).
What are the key properties of 5-(1-ethoxypropan-2-ylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride?
5-(1-ethoxypropan-2-ylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride has a molecular weight of 333.84 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethoxypropan-2-ylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 65396599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).