methyl 4-[2-(methoxycarbonylamino)ethyl-methylsulfonylamino]benzoate

C13H18N2O6S — CID 113071235

IUPACmethyl 4-[2-(methoxycarbonylamino)ethyl-methylsulfonylamino]benzoate
SMILESCOC(=O)NCCN(c1ccc(C(=O)OC)cc1)S(C)(=O)=O
InChIInChI=1S/C13H18N2O6S/c1-20-12(16)10-4-6-11(7-5-10)15(22(3,18)19)9-8-14-13(17)21-2/h4-7H,8-9H2,1-3H3,(H,14,17)
InChIKeyDLWZWVCGWKYWTI-UHFFFAOYSA-N
MW330.36 g/mol
LogP0.60
Rot. Bonds6

About methyl 4-[2-(methoxycarbonylamino)ethyl-methylsulfonylamino]benzoate

methyl 4-[2-(methoxycarbonylamino)ethyl-methylsulfonylamino]benzoate (PubChem CID 113071235) has the molecular formula C13H18N2O6S and a molecular weight of 330.36 g/mol. Its IUPAC name is methyl 4-[2-(methoxycarbonylamino)ethyl-methylsulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(methoxycarbonylamino)ethyl-methylsulfonylamino]benzoate
PubChem CID113071235
Molecular FormulaC13H18N2O6S
Molecular Weight330.36 g/mol
Exact Mass330.09
IUPAC Namemethyl 4-[2-(methoxycarbonylamino)ethyl-methylsulfonylamino]benzoate
SMILESCOC(=O)NCCN(c1ccc(C(=O)OC)cc1)S(C)(=O)=O
InChIInChI=1S/C13H18N2O6S/c1-20-12(16)10-4-6-11(7-5-10)15(22(3,18)19)9-8-14-13(17)21-2/h4-7H,8-9H2,1-3H3,(H,14,17)
InChIKeyDLWZWVCGWKYWTI-UHFFFAOYSA-N
XLogP0.60
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-(methoxycarbonylamino)ethyl-methylsulfonylamino]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-[(4-methylbenzoyl)amino]ethyl-methylsulfonylamino]benzoate
CID 113071226
methyl N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]carbamate
CID 113069636
ethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]benzoate
CID 113071784
methyl N-[2-[4-(4-methylpiperazin-1-yl)-N-methylsulfonylanilino]ethyl]carbamate
CID 113071434
ethyl N-[2-(4-methyl-N-methylsulfonylanilino)ethyl]carbamate
CID 113068739
methyl N-[2-(3-bromo-N-methylsulfonylanilino)ethyl]carbamate
CID 113071573
methyl 4-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
CID 113145627
methyl N-[2-(2,6-dichloro-N-methylsulfonylanilino)ethyl]carbamate
CID 113072035
tert-butyl N-[2-(4-ethoxy-N-methylsulfonylanilino)ethyl]carbamate
CID 113070634
methyl 4-[3-(4-chlorophenoxy)propyl-methylsulfonylamino]benzoate
CID 56539602
methyl 4-[hydroxy(methylsulfonyl)amino]benzoate
CID 102454527
N-[2-(4-acetyl-N-methylsulfonylanilino)ethyl]benzamide
CID 113071023

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(methoxycarbonylamino)ethyl-methylsulfonylamino]benzoate?
The IUPAC name of methyl 4-[2-(methoxycarbonylamino)ethyl-methylsulfonylamino]benzoate (CID 113071235) is methyl 4-[2-(methoxycarbonylamino)ethyl-methylsulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[2-(methoxycarbonylamino)ethyl-methylsulfonylamino]benzoate?
The canonical SMILES for methyl 4-[2-(methoxycarbonylamino)ethyl-methylsulfonylamino]benzoate is COC(=O)NCCN(c1ccc(C(=O)OC)cc1)S(C)(=O)=O.
What is the InChIKey of methyl 4-[2-(methoxycarbonylamino)ethyl-methylsulfonylamino]benzoate?
The InChIKey is DLWZWVCGWKYWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6S/c1-20-12(16)10-4-6-11(7-5-10)15(22(3,18)19)9-8-14-13(17)21-2/h4-7H,8-9H2,1-3H3,(H,14,17).
What are the key properties of methyl 4-[2-(methoxycarbonylamino)ethyl-methylsulfonylamino]benzoate?
methyl 4-[2-(methoxycarbonylamino)ethyl-methylsulfonylamino]benzoate has a molecular weight of 330.36 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(methoxycarbonylamino)ethyl-methylsulfonylamino]benzoate is sourced from PubChem (CID 113071235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).