N-[2-chloro-4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide

C24H21ClN2O4S — CID 24667824

IUPACN-[2-chloro-4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide
SMILESCc1cccc(/C=C/C(=O)Nc2ccc(NC(=O)c3cccc(S(C)(=O)=O)c3)c(Cl)c2)c1
InChIInChI=1S/C24H21ClN2O4S/c1-16-5-3-6-17(13-16)9-12-23(28)26-19-10-11-22(21(25)15-19)27-24(29)18-7-4-8-20(14-18)32(2,30)31/h3-15H,1-2H3,(H,26,28)(H,27,29)/b12-9+
InChIKeyNMAFYBLJWGSOFD-FMIVXFBMSA-N
MW468.96 g/mol
LogP4.96
Rot. Bonds6

About N-[2-chloro-4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide

N-[2-chloro-4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide (PubChem CID 24667824) has the molecular formula C24H21ClN2O4S and a molecular weight of 468.96 g/mol. Its IUPAC name is N-[2-chloro-4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-chloro-4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide
PubChem CID24667824
Molecular FormulaC24H21ClN2O4S
Molecular Weight468.96 g/mol
Exact Mass468.09
IUPAC NameN-[2-chloro-4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide
SMILESCc1cccc(/C=C/C(=O)Nc2ccc(NC(=O)c3cccc(S(C)(=O)=O)c3)c(Cl)c2)c1
InChIInChI=1S/C24H21ClN2O4S/c1-16-5-3-6-17(13-16)9-12-23(28)26-19-10-11-22(21(25)15-19)27-24(29)18-7-4-8-20(14-18)32(2,30)31/h3-15H,1-2H3,(H,26,28)(H,27,29)/b12-9+
InChIKeyNMAFYBLJWGSOFD-FMIVXFBMSA-N
XLogP4.96
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-4-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide
CID 24667870
N-[2-chloro-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide
CID 35350015
N-[2-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide
CID 24667823
N-(4-amino-2-chlorophenyl)-3-methylsulfonylbenzamide
CID 16773286
N-[4-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylphenyl]-3-methylsulfonylbenzamide
CID 35345299
N-[3-chloro-4-[(3-methylsulfonylbenzoyl)amino]phenyl]-3-(methoxymethyl)benzamide
CID 24667859
N-[2-chloro-4-(cyclopentanecarbonylamino)phenyl]-3-methylsulfonylbenzamide
CID 24667735
N-[2-chloro-4-(4-methylpentanoylamino)phenyl]-3-methylsulfonylbenzamide
CID 25471452
N-[2-chloro-4-[2-(4-methylphenoxy)propanoylamino]phenyl]-3-methylsulfonylbenzamide
CID 24667792
N-(2-chloro-5-methylsulfonylphenyl)-3-methylbenzamide
CID 8913728
N-[2-chloro-4-[(1-phenylcyclopropanecarbonyl)amino]phenyl]-3-methylsulfonylbenzamide
CID 24667783
3-methyl-N-(3-methylsulfonylphenyl)benzamide
CID 17416178

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[2-chloro-4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide (CID 24667824) is N-[2-chloro-4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[2-chloro-4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[2-chloro-4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide is Cc1cccc(/C=C/C(=O)Nc2ccc(NC(=O)c3cccc(S(C)(=O)=O)c3)c(Cl)c2)c1.
What is the InChIKey of N-[2-chloro-4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide?
The InChIKey is NMAFYBLJWGSOFD-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H21ClN2O4S/c1-16-5-3-6-17(13-16)9-12-23(28)26-19-10-11-22(21(25)15-19)27-24(29)18-7-4-8-20(14-18)32(2,30)31/h3-15H,1-2H3,(H,26,28)(H,27,29)/b12-9+.
What are the key properties of N-[2-chloro-4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide?
N-[2-chloro-4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide has a molecular weight of 468.96 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 24667824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).