4-methyl-N-[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide

C22H18N2O5S — CID 11742969

IUPAC4-methyl-N-[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H18N2O5S/c1-16-6-13-19(14-7-16)30(28,29)23-21-5-3-2-4-20(21)22(25)15-10-17-8-11-18(12-9-17)24(26)27/h2-15,23H,1H3/b15-10+
InChIKeyOLPLORSDASEISP-XNTDXEJSSA-N
MW422.46 g/mol
LogP4.60
Rot. Bonds7

About 4-methyl-N-[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide

4-methyl-N-[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide (PubChem CID 11742969) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is 4-methyl-N-[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide
PubChem CID11742969
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Name4-methyl-N-[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H18N2O5S/c1-16-6-13-19(14-7-16)30(28,29)23-21-5-3-2-4-20(21)22(25)15-10-17-8-11-18(12-9-17)24(26)27/h2-15,23H,1H3/b15-10+
InChIKeyOLPLORSDASEISP-XNTDXEJSSA-N
XLogP4.60
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.60
H-Bond Donors ≤ 51
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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Related Compounds

N-[(4-methylphenyl)methyl]-2-[(4-nitrophenyl)sulfonylamino]benzamide
CID 17319797
(E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 19566928
3-[4-[(2-acetylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 4237126
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
2-[(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-nitrophenyl)methylideneamino]benzamide
CID 6009778
(E)-1-(2-bromo-5-nitrophenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 141235888
N-[[2-[3-(4-nitrophenyl)prop-2-enoyl]phenyl]carbamothioyl]benzamide
CID 141254855
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
5-methyl-N-[2-[(4-nitrophenyl)sulfonylamino]phenyl]-1,2-oxazole-4-carboxamide
CID 12020031
4-methyl-N-[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]benzenesulfonamide
CID 4711775
N-(2-ethylphenyl)-4-nitrobenzenesulfonamide
CID 3980128
1-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea
CID 57391244

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide (CID 11742969) is 4-methyl-N-[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-methyl-N-[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide?
The InChIKey is OLPLORSDASEISP-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H18N2O5S/c1-16-6-13-19(14-7-16)30(28,29)23-21-5-3-2-4-20(21)22(25)15-10-17-8-11-18(12-9-17)24(26)27/h2-15,23H,1H3/b15-10+.
What are the key properties of 4-methyl-N-[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide?
4-methyl-N-[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide has a molecular weight of 422.46 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 11742969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).