methyl 4-chloro-3-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate

C14H18ClNO4S — CID 52575980

IUPACmethyl 4-chloro-3-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate
SMILESC=C(C)CN(CC)S(=O)(=O)c1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C14H18ClNO4S/c1-5-16(9-10(2)3)21(18,19)13-8-11(14(17)20-4)6-7-12(13)15/h6-8H,2,5,9H2,1,3-4H3
InChIKeyRSMBVQMERTYIBZ-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.71
Rot. Bonds6

About methyl 4-chloro-3-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate

methyl 4-chloro-3-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate (PubChem CID 52575980) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is methyl 4-chloro-3-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate
PubChem CID52575980
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Namemethyl 4-chloro-3-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate
SMILESC=C(C)CN(CC)S(=O)(=O)c1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C14H18ClNO4S/c1-5-16(9-10(2)3)21(18,19)13-8-11(14(17)20-4)6-7-12(13)15/h6-8H,2,5,9H2,1,3-4H3
InChIKeyRSMBVQMERTYIBZ-UHFFFAOYSA-N
XLogP2.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate
CID 61113088
dimethyl 5-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzene-1,3-dicarboxylate
CID 31481427
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 55313740
2-chloro-N-ethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide
CID 43389502
4-chloro-3-(diethylsulfamoyl)benzoic acid
CID 767898
methyl 4-chloro-3-chlorosulfonylbenzoate
CID 18071846
[2-(4-chlorophenyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510708
[2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510512
(4-bromophenyl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate
CID 3281327
methyl 4-chloro-3-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate
CID 30872480
methyl 2-[[4-chloro-3-(diethylsulfamoyl)benzoyl]amino]-6-methylbenzoate
CID 17475289
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510458

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-chloro-3-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate (CID 52575980) is methyl 4-chloro-3-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate is C=C(C)CN(CC)S(=O)(=O)c1cc(C(=O)OC)ccc1Cl.
What is the InChIKey of methyl 4-chloro-3-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate?
The InChIKey is RSMBVQMERTYIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-5-16(9-10(2)3)21(18,19)13-8-11(14(17)20-4)6-7-12(13)15/h6-8H,2,5,9H2,1,3-4H3.
What are the key properties of methyl 4-chloro-3-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate?
methyl 4-chloro-3-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate has a molecular weight of 331.82 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate is sourced from PubChem (CID 52575980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).