methyl 4-[(3-chloro-2-ethylsulfonyl-2-methylpropanoyl)amino]benzoate

C14H18ClNO5S — CID 534992

IUPACmethyl 4-[(3-chloro-2-ethylsulfonyl-2-methylpropanoyl)amino]benzoate
SMILESCCS(=O)(=O)C(C)(CCl)C(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H18ClNO5S/c1-4-22(19,20)14(2,9-15)13(18)16-11-7-5-10(6-8-11)12(17)21-3/h5-8H,4,9H2,1-3H3,(H,16,18)
InChIKeyBNFVVQFQKLDZCV-UHFFFAOYSA-N
MW347.82 g/mol
LogP1.84
Rot. Bonds6

About methyl 4-[(3-chloro-2-ethylsulfonyl-2-methylpropanoyl)amino]benzoate

methyl 4-[(3-chloro-2-ethylsulfonyl-2-methylpropanoyl)amino]benzoate (PubChem CID 534992) has the molecular formula C14H18ClNO5S and a molecular weight of 347.82 g/mol. Its IUPAC name is methyl 4-[(3-chloro-2-ethylsulfonyl-2-methylpropanoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-chloro-2-ethylsulfonyl-2-methylpropanoyl)amino]benzoate
PubChem CID534992
Molecular FormulaC14H18ClNO5S
Molecular Weight347.82 g/mol
Exact Mass347.06
IUPAC Namemethyl 4-[(3-chloro-2-ethylsulfonyl-2-methylpropanoyl)amino]benzoate
SMILESCCS(=O)(=O)C(C)(CCl)C(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H18ClNO5S/c1-4-22(19,20)14(2,9-15)13(18)16-11-7-5-10(6-8-11)12(17)21-3/h5-8H,4,9H2,1-3H3,(H,16,18)
InChIKeyBNFVVQFQKLDZCV-UHFFFAOYSA-N
XLogP1.84
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(3-chloro-2-ethylsulfonyl-2-methylpropanoyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 4-(2-chloroacetamido)benzoate
CID 236735
Ethyl 4-[(chloroacetyl)amino]benzoate
CID 244075
Butyl 4-acetamidobenzoate
CID 2298826
4-(Propylsulfonyl)benzyl 4-(acetylamino)benzoate
CID 1300264
1-Ethyl 4-[[2-[(2-carboxyethyl)thio]acetyl]amino]benzoate
CID 2492710
Methyl 4-({[1-(methylsulfonyl)piperidin-3-yl]carbonyl}amino)benzoate
CID 4234809
Ethyl 4-{[3-chloro-2-methyl-2-(methylsulfanyl)propanoyl]amino}benzoate
CID 5187768
Methyl 4-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)benzoate
CID 2763956
Methyl 4-(acetylamino)benzoate
CID 577758
Butyl 4-(2-chloroacetamido)benzoate
CID 236731
Methyl 4-{[(benzylsulfanyl)acetyl]amino}benzoate
CID 839382
Methyl 4-({[(4-methylbenzyl)thio]acetyl}amino)benzoate
CID 970291

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chloro-2-ethylsulfonyl-2-methylpropanoyl)amino]benzoate?
The IUPAC name of methyl 4-[(3-chloro-2-ethylsulfonyl-2-methylpropanoyl)amino]benzoate (CID 534992) is methyl 4-[(3-chloro-2-ethylsulfonyl-2-methylpropanoyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(3-chloro-2-ethylsulfonyl-2-methylpropanoyl)amino]benzoate?
The canonical SMILES for methyl 4-[(3-chloro-2-ethylsulfonyl-2-methylpropanoyl)amino]benzoate is CCS(=O)(=O)C(C)(CCl)C(=O)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(3-chloro-2-ethylsulfonyl-2-methylpropanoyl)amino]benzoate?
The InChIKey is BNFVVQFQKLDZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO5S/c1-4-22(19,20)14(2,9-15)13(18)16-11-7-5-10(6-8-11)12(17)21-3/h5-8H,4,9H2,1-3H3,(H,16,18).
What are the key properties of methyl 4-[(3-chloro-2-ethylsulfonyl-2-methylpropanoyl)amino]benzoate?
methyl 4-[(3-chloro-2-ethylsulfonyl-2-methylpropanoyl)amino]benzoate has a molecular weight of 347.82 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-chloro-2-ethylsulfonyl-2-methylpropanoyl)amino]benzoate is sourced from PubChem (CID 534992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).