4-[[4-(methoxycarbonylamino)phenyl]sulfonyl-prop-2-enylamino]benzoate

C18H17N2O6S- — CID 2251365

IUPAC4-[[4-(methoxycarbonylamino)phenyl]sulfonyl-prop-2-enylamino]benzoate
SMILESC=CCN(c1ccc(C(=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)OC)cc1
InChIInChI=1S/C18H18N2O6S/c1-3-12-20(15-8-4-13(5-9-15)17(21)22)27(24,25)16-10-6-14(7-11-16)19-18(23)26-2/h3-11H,1,12H2,2H3,(H,19,23)(H,21,22)/p-1
InChIKeyNOYINRAGSKXRBR-UHFFFAOYSA-M
MW389.41 g/mol
LogP1.61
Rot. Bonds7

About 4-[[4-(methoxycarbonylamino)phenyl]sulfonyl-prop-2-enylamino]benzoate

4-[[4-(methoxycarbonylamino)phenyl]sulfonyl-prop-2-enylamino]benzoate (PubChem CID 2251365) has the molecular formula C18H17N2O6S- and a molecular weight of 389.41 g/mol. Its IUPAC name is 4-[[4-(methoxycarbonylamino)phenyl]sulfonyl-prop-2-enylamino]benzoate.

Molecular Properties

Compound Name4-[[4-(methoxycarbonylamino)phenyl]sulfonyl-prop-2-enylamino]benzoate
PubChem CID2251365
Molecular FormulaC18H17N2O6S-
Molecular Weight389.41 g/mol
Exact Mass389.08
IUPAC Name4-[[4-(methoxycarbonylamino)phenyl]sulfonyl-prop-2-enylamino]benzoate
SMILESC=CCN(c1ccc(C(=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)OC)cc1
InChIInChI=1S/C18H18N2O6S/c1-3-12-20(15-8-4-13(5-9-15)17(21)22)27(24,25)16-10-6-14(7-11-16)19-18(23)26-2/h3-11H,1,12H2,2H3,(H,19,23)(H,21,22)/p-1
InChIKeyNOYINRAGSKXRBR-UHFFFAOYSA-M
XLogP1.61
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-propan-2-yloxyphenyl)-prop-2-enylsulfamoyl]phenyl]acetamide
CID 100501553
methyl 4-[prop-2-enyl(thiophen-2-ylsulfonyl)amino]benzoate
CID 100548946
2-chloro-N-(4-cyanophenyl)-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 2340317
4-[methylsulfonyl(prop-2-enyl)amino]-N-phenylbenzamide
CID 967226
4-[benzenesulfonyl(prop-2-enyl)amino]-N-[(Z)-benzylideneamino]benzamide
CID 92648429
N-(4-ethoxyphenyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 4799866
4-[[4-(dimethylsulfamoyl)benzoyl]amino]benzoate
CID 6978549
4-[benzenesulfonyl(prop-2-enyl)amino]-N-[(Z)-butan-2-ylideneamino]benzamide
CID 92644415
4-ethylsulfonyl-N-phenyl-N-prop-2-enylbenzenesulfonamide
CID 52706398
methyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529375
4-[[2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]acetyl]amino]-N,N-dimethylbenzamide
CID 55503201
methyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529138

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(methoxycarbonylamino)phenyl]sulfonyl-prop-2-enylamino]benzoate?
The IUPAC name of 4-[[4-(methoxycarbonylamino)phenyl]sulfonyl-prop-2-enylamino]benzoate (CID 2251365) is 4-[[4-(methoxycarbonylamino)phenyl]sulfonyl-prop-2-enylamino]benzoate.
What is the SMILES notation for 4-[[4-(methoxycarbonylamino)phenyl]sulfonyl-prop-2-enylamino]benzoate?
The canonical SMILES for 4-[[4-(methoxycarbonylamino)phenyl]sulfonyl-prop-2-enylamino]benzoate is C=CCN(c1ccc(C(=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)OC)cc1.
What is the InChIKey of 4-[[4-(methoxycarbonylamino)phenyl]sulfonyl-prop-2-enylamino]benzoate?
The InChIKey is NOYINRAGSKXRBR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18N2O6S/c1-3-12-20(15-8-4-13(5-9-15)17(21)22)27(24,25)16-10-6-14(7-11-16)19-18(23)26-2/h3-11H,1,12H2,2H3,(H,19,23)(H,21,22)/p-1.
What are the key properties of 4-[[4-(methoxycarbonylamino)phenyl]sulfonyl-prop-2-enylamino]benzoate?
4-[[4-(methoxycarbonylamino)phenyl]sulfonyl-prop-2-enylamino]benzoate has a molecular weight of 389.41 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(methoxycarbonylamino)phenyl]sulfonyl-prop-2-enylamino]benzoate is sourced from PubChem (CID 2251365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).