N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-4-fluoro-3-hydroxy-2-sulfanylbenzamide

C23H18ClFN2O2S — CID 157249814

IUPACN-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-4-fluoro-3-hydroxy-2-sulfanylbenzamide
SMILESCc1ccc(C(C#N)c2cc(C)c(NC(=O)c3ccc(F)c(O)c3S)cc2Cl)cc1
InChIInChI=1S/C23H18ClFN2O2S/c1-12-3-5-14(6-4-12)17(11-26)16-9-13(2)20(10-18(16)24)27-23(29)15-7-8-19(25)21(28)22(15)30/h3-10,17,28,30H,1-2H3,(H,27,29)
InChIKeyAFOXJMYXLRJAJJ-UHFFFAOYSA-N
MW440.93 g/mol
LogP6.00
Rot. Bonds4

About N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-4-fluoro-3-hydroxy-2-sulfanylbenzamide

N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-4-fluoro-3-hydroxy-2-sulfanylbenzamide (PubChem CID 157249814) has the molecular formula C23H18ClFN2O2S and a molecular weight of 440.93 g/mol. Its IUPAC name is N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-4-fluoro-3-hydroxy-2-sulfanylbenzamide.

Molecular Properties

Compound NameN-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-4-fluoro-3-hydroxy-2-sulfanylbenzamide
PubChem CID157249814
Molecular FormulaC23H18ClFN2O2S
Molecular Weight440.93 g/mol
Exact Mass440.08
IUPAC NameN-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-4-fluoro-3-hydroxy-2-sulfanylbenzamide
SMILESCc1ccc(C(C#N)c2cc(C)c(NC(=O)c3ccc(F)c(O)c3S)cc2Cl)cc1
InChIInChI=1S/C23H18ClFN2O2S/c1-12-3-5-14(6-4-12)17(11-26)16-9-13(2)20(10-18(16)24)27-23(29)15-7-8-19(25)21(28)22(15)30/h3-10,17,28,30H,1-2H3,(H,27,29)
InChIKeyAFOXJMYXLRJAJJ-UHFFFAOYSA-N
XLogP6.00
TPSA73.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.93
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-hydroxybenzamide;2-amino-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3,4-dihydroxybenzamide;4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-2,3-dihydroxybenzamide;4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-hydroxy-2-sulfanylbenzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-2,5-dihydroxybenzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-4-fluoro-2,3-dihydroxybenzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-4-fluoro-3-hydroxy-2-sulfanylbenzamide
CID 167553018
2-amino-4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluorobenzamide
CID 159045454
2-amino-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]benzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluoro-2-hydroxybenzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-2-sulfanylbenzamide;molecular hydrogen
CID 160891337
5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxybenzamide
CID 163300787
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-methylbenzamide
CID 4122185
2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-4,6-diiodophenolate
CID 53338167
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-propylsulfonylbenzamide
CID 17224971
3-chloro-N-[5-chloro-4-[(R)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]propanamide
CID 94830986
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-(4-chlorophenyl)sulfanylpropanamide
CID 17257531
N-[5-chloro-4-[(2-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide
CID 126963491
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]methanesulfonamide
CID 17381718
1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylthiourea
CID 4225828

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-4-fluoro-3-hydroxy-2-sulfanylbenzamide?
The IUPAC name of N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-4-fluoro-3-hydroxy-2-sulfanylbenzamide (CID 157249814) is N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-4-fluoro-3-hydroxy-2-sulfanylbenzamide.
What is the SMILES notation for N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-4-fluoro-3-hydroxy-2-sulfanylbenzamide?
The canonical SMILES for N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-4-fluoro-3-hydroxy-2-sulfanylbenzamide is Cc1ccc(C(C#N)c2cc(C)c(NC(=O)c3ccc(F)c(O)c3S)cc2Cl)cc1.
What is the InChIKey of N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-4-fluoro-3-hydroxy-2-sulfanylbenzamide?
The InChIKey is AFOXJMYXLRJAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O2S/c1-12-3-5-14(6-4-12)17(11-26)16-9-13(2)20(10-18(16)24)27-23(29)15-7-8-19(25)21(28)22(15)30/h3-10,17,28,30H,1-2H3,(H,27,29).
What are the key properties of N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-4-fluoro-3-hydroxy-2-sulfanylbenzamide?
N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-4-fluoro-3-hydroxy-2-sulfanylbenzamide has a molecular weight of 440.93 g/mol, XLogP of 6.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-4-fluoro-3-hydroxy-2-sulfanylbenzamide is sourced from PubChem (CID 157249814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).