(E)-3-(2-nitrophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide

C16H15N3O5S — CID 1307982

IUPAC(E)-3-(2-nitrophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15N3O5S/c17-25(23,24)14-8-5-12(6-9-14)11-18-16(20)10-7-13-3-1-2-4-15(13)19(21)22/h1-10H,11H2,(H,18,20)(H2,17,23,24)/b10-7+
InChIKeySDKBBKUJZZQLSB-JXMROGBWSA-N
MW361.38 g/mol
LogP1.57
Rot. Bonds6

About (E)-3-(2-nitrophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide

(E)-3-(2-nitrophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide (PubChem CID 1307982) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is (E)-3-(2-nitrophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-nitrophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
PubChem CID1307982
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Name(E)-3-(2-nitrophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15N3O5S/c17-25(23,24)14-8-5-12(6-9-14)11-18-16(20)10-7-13-3-1-2-4-15(13)19(21)22/h1-10H,11H2,(H,18,20)(H2,17,23,24)/b10-7+
InChIKeySDKBBKUJZZQLSB-JXMROGBWSA-N
XLogP1.57
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-nitrophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-nitrophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide (CID 1307982) is (E)-3-(2-nitrophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-nitrophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-nitrophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide is NS(=O)(=O)c1ccc(CNC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-(2-nitrophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide?
The InChIKey is SDKBBKUJZZQLSB-JXMROGBWSA-N. The full InChI is InChI=1S/C16H15N3O5S/c17-25(23,24)14-8-5-12(6-9-14)11-18-16(20)10-7-13-3-1-2-4-15(13)19(21)22/h1-10H,11H2,(H,18,20)(H2,17,23,24)/b10-7+.
What are the key properties of (E)-3-(2-nitrophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide?
(E)-3-(2-nitrophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide has a molecular weight of 361.38 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-nitrophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 1307982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).