N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide

C20H17N5O5S — CID 3364954

IUPACN-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)cc2)n1
InChIInChI=1S/C20H17N5O5S/c1-14-12-13-21-20(22-14)24-31(29,30)18-9-5-16(6-10-18)23-19(26)11-4-15-2-7-17(8-3-15)25(27)28/h2-13H,1H3,(H,23,26)(H,21,22,24)
InChIKeyURGWDTGXDOXMOY-UHFFFAOYSA-N
MW439.45 g/mol
LogP3.15
Rot. Bonds7

About N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide

N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 3364954) has the molecular formula C20H17N5O5S and a molecular weight of 439.45 g/mol. Its IUPAC name is N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID3364954
Molecular FormulaC20H17N5O5S
Molecular Weight439.45 g/mol
Exact Mass439.10
IUPAC NameN-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)cc2)n1
InChIInChI=1S/C20H17N5O5S/c1-14-12-13-21-20(22-14)24-31(29,30)18-9-5-16(6-10-18)23-19(26)11-4-15-2-7-17(8-3-15)25(27)28/h2-13H,1H3,(H,23,26)(H,21,22,24)
InChIKeyURGWDTGXDOXMOY-UHFFFAOYSA-N
XLogP3.15
TPSA144.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

3-(4-methoxyphenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide
CID 1312196
(E)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17186907
(E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 1106549
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
N-[4-(cyclohexylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 54561382
methyl 3-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate
CID 3492477
(E)-N-[4-[(2R)-butan-2-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 40584642
(E)-3-(4-nitrophenyl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 17187106
3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5235335
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984
(E)-N-(4-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17186941
(E)-N-[4-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17186952

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide (CID 3364954) is N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide is Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)cc2)n1.
What is the InChIKey of N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is URGWDTGXDOXMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O5S/c1-14-12-13-21-20(22-14)24-31(29,30)18-9-5-16(6-10-18)23-19(26)11-4-15-2-7-17(8-3-15)25(27)28/h2-13H,1H3,(H,23,26)(H,21,22,24).
What are the key properties of N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide?
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 439.45 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3364954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).