methyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate

C17H15ClN2O6S — CID 100529138

IUPACmethyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
SMILESC=CCN(c1ccc(Cl)c(C(=O)OC)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15ClN2O6S/c1-3-10-19(13-6-9-16(18)15(11-13)17(21)26-2)27(24,25)14-7-4-12(5-8-14)20(22)23/h3-9,11H,1,10H2,2H3
InChIKeyNPTIDTCUYCOIIL-UHFFFAOYSA-N
MW410.84 g/mol
LogP3.42
Rot. Bonds7

About methyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate

methyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate (PubChem CID 100529138) has the molecular formula C17H15ClN2O6S and a molecular weight of 410.84 g/mol. Its IUPAC name is methyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
PubChem CID100529138
Molecular FormulaC17H15ClN2O6S
Molecular Weight410.84 g/mol
Exact Mass410.03
IUPAC Namemethyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
SMILESC=CCN(c1ccc(Cl)c(C(=O)OC)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15ClN2O6S/c1-3-10-19(13-6-9-16(18)15(11-13)17(21)26-2)27(24,25)14-7-4-12(5-8-14)20(22)23/h3-9,11H,1,10H2,2H3
InChIKeyNPTIDTCUYCOIIL-UHFFFAOYSA-N
XLogP3.42
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529657
methyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate
CID 100529126
N-(3,4-dichlorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 100528993
ethyl 2-chloro-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529693
methyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529375
ethyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate
CID 100529645
ethyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529425
N-(4-ethoxyphenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 100525941
(2-methoxy-2-oxoethyl) 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 16569634
[2-(dimethylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 16537435
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 55366522
3-chloro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide
CID 100513696

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate?
The IUPAC name of methyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate (CID 100529138) is methyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate is C=CCN(c1ccc(Cl)c(C(=O)OC)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate?
The InChIKey is NPTIDTCUYCOIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O6S/c1-3-10-19(13-6-9-16(18)15(11-13)17(21)26-2)27(24,25)14-7-4-12(5-8-14)20(22)23/h3-9,11H,1,10H2,2H3.
What are the key properties of methyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate?
methyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate has a molecular weight of 410.84 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate is sourced from PubChem (CID 100529138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).