methyl 2-[methylsulfonyl-[2-(phenylcarbamoylamino)ethyl]amino]benzoate

C18H21N3O5S — CID 113071161

IUPACmethyl 2-[methylsulfonyl-[2-(phenylcarbamoylamino)ethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(CCNC(=O)Nc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C18H21N3O5S/c1-26-17(22)15-10-6-7-11-16(15)21(27(2,24)25)13-12-19-18(23)20-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H2,19,20,23)
InChIKeyJAEPJABCQKBPHD-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.06
Rot. Bonds7

About methyl 2-[methylsulfonyl-[2-(phenylcarbamoylamino)ethyl]amino]benzoate

methyl 2-[methylsulfonyl-[2-(phenylcarbamoylamino)ethyl]amino]benzoate (PubChem CID 113071161) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is methyl 2-[methylsulfonyl-[2-(phenylcarbamoylamino)ethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[methylsulfonyl-[2-(phenylcarbamoylamino)ethyl]amino]benzoate
PubChem CID113071161
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Namemethyl 2-[methylsulfonyl-[2-(phenylcarbamoylamino)ethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(CCNC(=O)Nc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C18H21N3O5S/c1-26-17(22)15-10-6-7-11-16(15)21(27(2,24)25)13-12-19-18(23)20-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H2,19,20,23)
InChIKeyJAEPJABCQKBPHD-UHFFFAOYSA-N
XLogP2.06
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-fluoro-N-methylsulfonylanilino)ethyl]-3-phenylurea
CID 113069700
methyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate
CID 113071138
1-[2-(2-methyl-N-methylsulfonylanilino)ethyl]-3-phenylurea
CID 113068572
1-[2-(N-methylsulfonyl-2-propan-2-yloxyanilino)ethyl]-3-phenylurea
CID 113070721
1-[2-(2-tert-butyl-N-methylsulfonylanilino)ethyl]-3-phenylurea
CID 113069597
1-[2-(N-methylsulfonylanilino)ethyl]-3-phenylurea
CID 113068475
ethyl 2-[methylsulfonyl-[2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate
CID 113072144
ethyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate
CID 113072126
methyl 2-[[3-(3-methylbutylamino)-3-oxopropyl]-methylsulfonylamino]benzoate
CID 113145571
methyl 2-[methylsulfonyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate
CID 113155847
1-[2-(3-chloro-N-methylsulfonylanilino)ethyl]-3-phenylurea
CID 113069900
ethyl 2-[(2-anilino-2-oxoethyl)-methylsulfonylamino]benzoate
CID 113157108

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methylsulfonyl-[2-(phenylcarbamoylamino)ethyl]amino]benzoate?
The IUPAC name of methyl 2-[methylsulfonyl-[2-(phenylcarbamoylamino)ethyl]amino]benzoate (CID 113071161) is methyl 2-[methylsulfonyl-[2-(phenylcarbamoylamino)ethyl]amino]benzoate.
What is the SMILES notation for methyl 2-[methylsulfonyl-[2-(phenylcarbamoylamino)ethyl]amino]benzoate?
The canonical SMILES for methyl 2-[methylsulfonyl-[2-(phenylcarbamoylamino)ethyl]amino]benzoate is COC(=O)c1ccccc1N(CCNC(=O)Nc1ccccc1)S(C)(=O)=O.
What is the InChIKey of methyl 2-[methylsulfonyl-[2-(phenylcarbamoylamino)ethyl]amino]benzoate?
The InChIKey is JAEPJABCQKBPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-26-17(22)15-10-6-7-11-16(15)21(27(2,24)25)13-12-19-18(23)20-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H2,19,20,23).
What are the key properties of methyl 2-[methylsulfonyl-[2-(phenylcarbamoylamino)ethyl]amino]benzoate?
methyl 2-[methylsulfonyl-[2-(phenylcarbamoylamino)ethyl]amino]benzoate has a molecular weight of 391.45 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methylsulfonyl-[2-(phenylcarbamoylamino)ethyl]amino]benzoate is sourced from PubChem (CID 113071161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).