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

C25H23ClN2O5S — CID 24667823

IUPACN-[2-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide
SMILESCCOc1ccccc1/C=C/C(=O)Nc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)c(Cl)c1
InChIInChI=1S/C25H23ClN2O5S/c1-3-33-23-10-5-4-7-17(23)11-14-24(29)27-19-12-13-22(21(26)16-19)28-25(30)18-8-6-9-20(15-18)34(2,31)32/h4-16H,3H2,1-2H3,(H,27,29)(H,28,30)/b14-11+
InChIKeyIIGWZFGQKAJOHF-SDNWHVSQSA-N
MW498.99 g/mol
LogP5.05
Rot. Bonds8

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

N-[2-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide (PubChem CID 24667823) has the molecular formula C25H23ClN2O5S and a molecular weight of 498.99 g/mol. Its IUPAC name is N-[2-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide
PubChem CID24667823
Molecular FormulaC25H23ClN2O5S
Molecular Weight498.99 g/mol
Exact Mass498.10
IUPAC NameN-[2-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide
SMILESCCOc1ccccc1/C=C/C(=O)Nc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)c(Cl)c1
InChIInChI=1S/C25H23ClN2O5S/c1-3-33-23-10-5-4-7-17(23)11-14-24(29)27-19-12-13-22(21(26)16-19)28-25(30)18-8-6-9-20(15-18)34(2,31)32/h4-16H,3H2,1-2H3,(H,27,29)(H,28,30)/b14-11+
InChIKeyIIGWZFGQKAJOHF-SDNWHVSQSA-N
XLogP5.05
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.99
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(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-[3-chloro-4-[(3-methylsulfonylbenzoyl)amino]phenyl]-3-(methoxymethyl)benzamide
CID 24667859
(E)-3-(2-ethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 9341691
N-[2-chloro-4-(4-methylpentanoylamino)phenyl]-3-methylsulfonylbenzamide
CID 25471452
(E)-N-(3,4-difluorophenyl)-3-(2-ethoxyphenyl)prop-2-enamide
CID 9165751
4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 45426859
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-[2-chloro-4-(cyclopentanecarbonylamino)phenyl]-3-methylsulfonylbenzamide
CID 24667735
N-[2-chloro-4-[(1-phenylcyclopropanecarbonyl)amino]phenyl]-3-methylsulfonylbenzamide
CID 24667783

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[2-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide (CID 24667823) is N-[2-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[2-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[2-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide is CCOc1ccccc1/C=C/C(=O)Nc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)c(Cl)c1.
What is the InChIKey of N-[2-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide?
The InChIKey is IIGWZFGQKAJOHF-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H23ClN2O5S/c1-3-33-23-10-5-4-7-17(23)11-14-24(29)27-19-12-13-22(21(26)16-19)28-25(30)18-8-6-9-20(15-18)34(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-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide?
N-[2-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide has a molecular weight of 498.99 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 24667823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).