methyl (E)-3-[5-(methanesulfonamido)-2-(methoxycarbonylamino)phenyl]prop-2-enoate

C13H16N2O6S — CID 177421457

IUPACmethyl (E)-3-[5-(methanesulfonamido)-2-(methoxycarbonylamino)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(NS(C)(=O)=O)ccc1NC(=O)OC
InChIInChI=1S/C13H16N2O6S/c1-20-12(16)7-4-9-8-10(15-22(3,18)19)5-6-11(9)14-13(17)21-2/h4-8,15H,1-3H3,(H,14,17)/b7-4+
InChIKeyGYTFRKBFEQUBJH-QPJJXVBHSA-N
MW328.35 g/mol
LogP1.42
Rot. Bonds5

About methyl (E)-3-[5-(methanesulfonamido)-2-(methoxycarbonylamino)phenyl]prop-2-enoate

methyl (E)-3-[5-(methanesulfonamido)-2-(methoxycarbonylamino)phenyl]prop-2-enoate (PubChem CID 177421457) has the molecular formula C13H16N2O6S and a molecular weight of 328.35 g/mol. Its IUPAC name is methyl (E)-3-[5-(methanesulfonamido)-2-(methoxycarbonylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-(methanesulfonamido)-2-(methoxycarbonylamino)phenyl]prop-2-enoate
PubChem CID177421457
Molecular FormulaC13H16N2O6S
Molecular Weight328.35 g/mol
Exact Mass328.07
IUPAC Namemethyl (E)-3-[5-(methanesulfonamido)-2-(methoxycarbonylamino)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(NS(C)(=O)=O)ccc1NC(=O)OC
InChIInChI=1S/C13H16N2O6S/c1-20-12(16)7-4-9-8-10(15-22(3,18)19)5-6-11(9)14-13(17)21-2/h4-8,15H,1-3H3,(H,14,17)/b7-4+
InChIKeyGYTFRKBFEQUBJH-QPJJXVBHSA-N
XLogP1.42
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[3-(methanesulfonamido)-4-methylphenyl]prop-2-enoate
CID 59878672
dimethyl (E)-2-[5-(methanesulfonamido)-2-methylanilino]but-2-enedioate
CID 168570389
methyl 5-(methanesulfonamido)-2-prop-1-enylbenzoate
CID 72543577
tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-3-oxoprop-1-enyl]phenyl]carbamate
CID 15539053
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl N-[4-[[[3-(methanesulfonamido)benzoyl]amino]methyl]phenyl]carbamate
CID 55846947
(E)-N-(2,4-dimethylphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31244061
methyl (E)-3-[4-(methanesulfonamido)-3-phenoxyphenyl]prop-2-enoate
CID 102048932
dimethyl (E)-2-[4-(methanesulfonamido)-3-methoxyanilino]but-2-enedioate
CID 168565971
(E)-3-[2-fluoro-5-(methoxycarbonylsulfamoylamino)phenyl]prop-2-enoic acid
CID 114466175
N-[4-(methanesulfonamido)-2-methoxyphenyl]pentanamide
CID 134990532
methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]prop-2-enoate
CID 141241672

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-(methanesulfonamido)-2-(methoxycarbonylamino)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-(methanesulfonamido)-2-(methoxycarbonylamino)phenyl]prop-2-enoate (CID 177421457) is methyl (E)-3-[5-(methanesulfonamido)-2-(methoxycarbonylamino)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-(methanesulfonamido)-2-(methoxycarbonylamino)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-(methanesulfonamido)-2-(methoxycarbonylamino)phenyl]prop-2-enoate is COC(=O)/C=C/c1cc(NS(C)(=O)=O)ccc1NC(=O)OC.
What is the InChIKey of methyl (E)-3-[5-(methanesulfonamido)-2-(methoxycarbonylamino)phenyl]prop-2-enoate?
The InChIKey is GYTFRKBFEQUBJH-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H16N2O6S/c1-20-12(16)7-4-9-8-10(15-22(3,18)19)5-6-11(9)14-13(17)21-2/h4-8,15H,1-3H3,(H,14,17)/b7-4+.
What are the key properties of methyl (E)-3-[5-(methanesulfonamido)-2-(methoxycarbonylamino)phenyl]prop-2-enoate?
methyl (E)-3-[5-(methanesulfonamido)-2-(methoxycarbonylamino)phenyl]prop-2-enoate has a molecular weight of 328.35 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-(methanesulfonamido)-2-(methoxycarbonylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 177421457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).