4-chloro-N-methylsulfonyl-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]benzamide

C21H17ClN2O4S — CID 25064762

IUPAC4-chloro-N-methylsulfonyl-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]benzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(Cl)cc1NC(=O)/C=C/c1ccc2ccccc2c1
InChIInChI=1S/C21H17ClN2O4S/c1-29(27,28)24-21(26)18-10-9-17(22)13-19(18)23-20(25)11-7-14-6-8-15-4-2-3-5-16(15)12-14/h2-13H,1H3,(H,23,25)(H,24,26)/b11-7+
InChIKeyVRHIQTXQOPZMJT-YRNVUSSQSA-N
MW428.90 g/mol
LogP3.83
Rot. Bonds5

About 4-chloro-N-methylsulfonyl-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]benzamide

4-chloro-N-methylsulfonyl-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]benzamide (PubChem CID 25064762) has the molecular formula C21H17ClN2O4S and a molecular weight of 428.90 g/mol. Its IUPAC name is 4-chloro-N-methylsulfonyl-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]benzamide.

Molecular Properties

Compound Name4-chloro-N-methylsulfonyl-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]benzamide
PubChem CID25064762
Molecular FormulaC21H17ClN2O4S
Molecular Weight428.90 g/mol
Exact Mass428.06
IUPAC Name4-chloro-N-methylsulfonyl-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]benzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(Cl)cc1NC(=O)/C=C/c1ccc2ccccc2c1
InChIInChI=1S/C21H17ClN2O4S/c1-29(27,28)24-21(26)18-10-9-17(22)13-19(18)23-20(25)11-7-14-6-8-15-4-2-3-5-16(15)12-14/h2-13H,1H3,(H,23,25)(H,24,26)/b11-7+
InChIKeyVRHIQTXQOPZMJT-YRNVUSSQSA-N
XLogP3.83
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 53.83
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-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-naphthalen-2-ylprop-2-enamide
CID 68576695
4-chloro-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 164612116
(E)-3-(4-chlorophenyl)-N-methylsulfonylprop-2-enamide
CID 47232697
(E)-N-[5-chloro-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-naphthalen-2-ylprop-2-enamide;prop-1-ene
CID 143697600
(E)-3-(3,4-dichlorophenyl)-N-[2-(methanesulfonamido)phenyl]prop-2-enamide
CID 35368313
2-[3-(4-bromophenyl)prop-2-enoylamino]-4-chlorobenzoic acid
CID 54565649
N-hydroxy-3-naphthalen-2-ylprop-2-enamide
CID 54114861
(E)-N-(2,4-dichlorophenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31244745
3-(4-chlorophenyl)-N-(2,5-dichlorophenyl)prop-2-enamide
CID 3324390
N-(5-chloro-2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 881730
(E)-3-naphthalen-2-ylprop-2-enehydrazide
CID 70290410
(E)-N-(5-chloro-2-methylphenyl)-3-(3-methylphenyl)prop-2-enamide
CID 8502365

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methylsulfonyl-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]benzamide?
The IUPAC name of 4-chloro-N-methylsulfonyl-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]benzamide (CID 25064762) is 4-chloro-N-methylsulfonyl-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]benzamide.
What is the SMILES notation for 4-chloro-N-methylsulfonyl-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]benzamide?
The canonical SMILES for 4-chloro-N-methylsulfonyl-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]benzamide is CS(=O)(=O)NC(=O)c1ccc(Cl)cc1NC(=O)/C=C/c1ccc2ccccc2c1.
What is the InChIKey of 4-chloro-N-methylsulfonyl-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]benzamide?
The InChIKey is VRHIQTXQOPZMJT-YRNVUSSQSA-N. The full InChI is InChI=1S/C21H17ClN2O4S/c1-29(27,28)24-21(26)18-10-9-17(22)13-19(18)23-20(25)11-7-14-6-8-15-4-2-3-5-16(15)12-14/h2-13H,1H3,(H,23,25)(H,24,26)/b11-7+.
What are the key properties of 4-chloro-N-methylsulfonyl-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]benzamide?
4-chloro-N-methylsulfonyl-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]benzamide has a molecular weight of 428.90 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methylsulfonyl-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]benzamide is sourced from PubChem (CID 25064762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).