methyl 4-[[3-(methanesulfonamido)phenyl]methylcarbamoylamino]benzoate

C17H19N3O5S — CID 47039865

IUPACmethyl 4-[[3-(methanesulfonamido)phenyl]methylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NCc2cccc(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C17H19N3O5S/c1-25-16(21)13-6-8-14(9-7-13)19-17(22)18-11-12-4-3-5-15(10-12)20-26(2,23)24/h3-10,20H,11H2,1-2H3,(H2,18,19,22)
InChIKeyRUGLQOONWBRKCO-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.17
Rot. Bonds6

About methyl 4-[[3-(methanesulfonamido)phenyl]methylcarbamoylamino]benzoate

methyl 4-[[3-(methanesulfonamido)phenyl]methylcarbamoylamino]benzoate (PubChem CID 47039865) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is methyl 4-[[3-(methanesulfonamido)phenyl]methylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(methanesulfonamido)phenyl]methylcarbamoylamino]benzoate
PubChem CID47039865
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Namemethyl 4-[[3-(methanesulfonamido)phenyl]methylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NCc2cccc(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C17H19N3O5S/c1-25-16(21)13-6-8-14(9-7-13)19-17(22)18-11-12-4-3-5-15(10-12)20-26(2,23)24/h3-10,20H,11H2,1-2H3,(H2,18,19,22)
InChIKeyRUGLQOONWBRKCO-UHFFFAOYSA-N
XLogP2.17
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-(methanesulfonamido)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 16608876
1-benzyl-3-[4-(methanesulfonamido)phenyl]urea
CID 32521055
methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate
CID 108899109
1-[[3-(methanesulfonamido)phenyl]methyl]-3-(3-methylbutyl)urea
CID 41465627
methyl 4-[[(4-methoxyphenyl)carbamoylamino]methyl]benzoate
CID 34667949
methyl N-[4-[[[3-(methanesulfonamido)benzoyl]amino]methyl]phenyl]carbamate
CID 55846947
methyl 4-[[4-(methanesulfonamido)benzoyl]amino]benzoate
CID 967516
1-[4-(methanesulfonamido)phenyl]-3-[(4-methylphenyl)methyl]urea
CID 108875243
1-[3-(methanesulfonamido)phenyl]-3-[(2-methoxyphenyl)methyl]urea
CID 38215828
(2R)-2-amino-N-[[3-(methanesulfonamido)phenyl]methyl]propanamide
CID 119277174
methyl 4-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoate
CID 47039872
methyl 1-[[3-(methanesulfonamido)phenyl]methyl]indole-6-carboxylate
CID 69453700

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(methanesulfonamido)phenyl]methylcarbamoylamino]benzoate?
The IUPAC name of methyl 4-[[3-(methanesulfonamido)phenyl]methylcarbamoylamino]benzoate (CID 47039865) is methyl 4-[[3-(methanesulfonamido)phenyl]methylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[[3-(methanesulfonamido)phenyl]methylcarbamoylamino]benzoate?
The canonical SMILES for methyl 4-[[3-(methanesulfonamido)phenyl]methylcarbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)NCc2cccc(NS(C)(=O)=O)c2)cc1.
What is the InChIKey of methyl 4-[[3-(methanesulfonamido)phenyl]methylcarbamoylamino]benzoate?
The InChIKey is RUGLQOONWBRKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-25-16(21)13-6-8-14(9-7-13)19-17(22)18-11-12-4-3-5-15(10-12)20-26(2,23)24/h3-10,20H,11H2,1-2H3,(H2,18,19,22).
What are the key properties of methyl 4-[[3-(methanesulfonamido)phenyl]methylcarbamoylamino]benzoate?
methyl 4-[[3-(methanesulfonamido)phenyl]methylcarbamoylamino]benzoate has a molecular weight of 377.42 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(methanesulfonamido)phenyl]methylcarbamoylamino]benzoate is sourced from PubChem (CID 47039865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).