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

C25H23ClN2O4S — CID 24667870

IUPACN-[2-chloro-4-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide
SMILESCCc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)c3cccc(S(C)(=O)=O)c3)c(Cl)c2)cc1
InChIInChI=1S/C25H23ClN2O4S/c1-3-17-7-9-18(10-8-17)11-14-24(29)27-20-12-13-23(22(26)16-20)28-25(30)19-5-4-6-21(15-19)33(2,31)32/h4-16H,3H2,1-2H3,(H,27,29)(H,28,30)/b14-11+
InChIKeyHHNXQCBRKYVAJG-SDNWHVSQSA-N
MW482.99 g/mol
LogP5.21
Rot. Bonds7

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

N-[2-chloro-4-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide (PubChem CID 24667870) has the molecular formula C25H23ClN2O4S and a molecular weight of 482.99 g/mol. Its IUPAC name is N-[2-chloro-4-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-chloro-4-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide
PubChem CID24667870
Molecular FormulaC25H23ClN2O4S
Molecular Weight482.99 g/mol
Exact Mass482.11
IUPAC NameN-[2-chloro-4-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide
SMILESCCc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)c3cccc(S(C)(=O)=O)c3)c(Cl)c2)cc1
InChIInChI=1S/C25H23ClN2O4S/c1-3-17-7-9-18(10-8-17)11-14-24(29)27-20-12-13-23(22(26)16-20)28-25(30)19-5-4-6-21(15-19)33(2,31)32/h4-16H,3H2,1-2H3,(H,27,29)(H,28,30)/b14-11+
InChIKeyHHNXQCBRKYVAJG-SDNWHVSQSA-N
XLogP5.21
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.99
LogP ≤ 55.21
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-(3-methylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide
CID 24667824
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-[3-chloro-4-[(3-methylsulfonylbenzoyl)amino]phenyl]-3-(methoxymethyl)benzamide
CID 24667859
N-[2-chloro-4-(4-methylpentanoylamino)phenyl]-3-methylsulfonylbenzamide
CID 25471452
N-(4-amino-2-chlorophenyl)-3-methylsulfonylbenzamide
CID 16773286
N-[2-chloro-4-(cyclopentanecarbonylamino)phenyl]-3-methylsulfonylbenzamide
CID 24667735
N-[2-chloro-4-[(1-phenylcyclopropanecarbonyl)amino]phenyl]-3-methylsulfonylbenzamide
CID 24667783
N-[4-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylphenyl]-3-methylsulfonylbenzamide
CID 35345299
N-(2-bromo-3-chlorophenyl)-3-methylsulfonylbenzamide
CID 103480003
N-[2-chloro-4-[2-(4-methylphenoxy)propanoylamino]phenyl]-3-methylsulfonylbenzamide
CID 24667792
N-[3-chloro-4-[(3-methylsulfonylbenzoyl)amino]phenyl]-3-pyrrol-1-ylthiophene-2-carboxamide
CID 24668370

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[2-chloro-4-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide (CID 24667870) is N-[2-chloro-4-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[2-chloro-4-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[2-chloro-4-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide is CCc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)c3cccc(S(C)(=O)=O)c3)c(Cl)c2)cc1.
What is the InChIKey of N-[2-chloro-4-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide?
The InChIKey is HHNXQCBRKYVAJG-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H23ClN2O4S/c1-3-17-7-9-18(10-8-17)11-14-24(29)27-20-12-13-23(22(26)16-20)28-25(30)19-5-4-6-21(15-19)33(2,31)32/h4-16H,3H2,1-2H3,(H,27,29)(H,28,30)/b14-11+.
What are the key properties of N-[2-chloro-4-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide?
N-[2-chloro-4-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide has a molecular weight of 482.99 g/mol, XLogP of 5.21, 7 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-(4-ethylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 24667870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).