N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enamide

C22H21N3O3S — CID 85314407

IUPACN-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C=CC(=O)Nc3ccccc3N)cc2)cc1
InChIInChI=1S/C22H21N3O3S/c1-16-6-11-18(12-7-16)25-29(27,28)19-13-8-17(9-14-19)10-15-22(26)24-21-5-3-2-4-20(21)23/h2-15,25H,23H2,1H3,(H,24,26)
InChIKeyFVMOHEFQXYYGSP-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.03
Rot. Bonds6

About N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enamide

N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enamide (PubChem CID 85314407) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enamide
PubChem CID85314407
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC NameN-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C=CC(=O)Nc3ccccc3N)cc2)cc1
InChIInChI=1S/C22H21N3O3S/c1-16-6-11-18(12-7-16)25-29(27,28)19-13-8-17(9-14-19)10-15-22(26)24-21-5-3-2-4-20(21)23/h2-15,25H,23H2,1H3,(H,24,26)
InChIKeyFVMOHEFQXYYGSP-UHFFFAOYSA-N
XLogP4.03
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 59736851
3-(4-chlorophenyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 4052068
(E)-N-hydroxy-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 10914552
(E)-N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfinylcarbonylamino]phenyl]prop-2-enamide
CID 142166420
(E)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 6128596
(E)-N-(2-fluoro-4-methylphenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 26666081
(Z)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 2179282
N-[4-[(3-methylphenyl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 1329810
3-(4-fluorophenyl)-N-[2-[(4-fluorophenyl)sulfonylamino]phenyl]prop-2-enamide
CID 4105329
(E)-3-(3-chlorophenyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 1220149
(E)-N-(2-aminophenyl)-3-(4-bromophenyl)prop-2-enamide
CID 20786027
N-(2-aminophenyl)-3-(4-bromophenyl)prop-2-enamide
CID 69082586

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enamide?
The IUPAC name of N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enamide (CID 85314407) is N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enamide?
The canonical SMILES for N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enamide is Cc1ccc(NS(=O)(=O)c2ccc(C=CC(=O)Nc3ccccc3N)cc2)cc1.
What is the InChIKey of N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enamide?
The InChIKey is FVMOHEFQXYYGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-16-6-11-18(12-7-16)25-29(27,28)19-13-8-17(9-14-19)10-15-22(26)24-21-5-3-2-4-20(21)23/h2-15,25H,23H2,1H3,(H,24,26).
What are the key properties of N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enamide?
N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enamide has a molecular weight of 407.50 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 85314407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).