N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-propylsulfonylbenzamide

C25H22Cl2N2O3S — CID 17224971

IUPACN-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-propylsulfonylbenzamide
SMILESCCCS(=O)(=O)c1ccccc1C(=O)Nc1cc(Cl)c(C(C#N)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C25H22Cl2N2O3S/c1-3-12-33(31,32)24-7-5-4-6-19(24)25(30)29-23-14-22(27)20(13-16(23)2)21(15-28)17-8-10-18(26)11-9-17/h4-11,13-14,21H,3,12H2,1-2H3,(H,29,30)
InChIKeyQHKDQMDMZGCRDV-UHFFFAOYSA-N
MW501.44 g/mol
LogP6.39
Rot. Bonds7

About N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-propylsulfonylbenzamide

N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-propylsulfonylbenzamide (PubChem CID 17224971) has the molecular formula C25H22Cl2N2O3S and a molecular weight of 501.44 g/mol. Its IUPAC name is N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-propylsulfonylbenzamide.

Molecular Properties

Compound NameN-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-propylsulfonylbenzamide
PubChem CID17224971
Molecular FormulaC25H22Cl2N2O3S
Molecular Weight501.44 g/mol
Exact Mass500.07
IUPAC NameN-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-propylsulfonylbenzamide
SMILESCCCS(=O)(=O)c1ccccc1C(=O)Nc1cc(Cl)c(C(C#N)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C25H22Cl2N2O3S/c1-3-12-33(31,32)24-7-5-4-6-19(24)25(30)29-23-14-22(27)20(13-16(23)2)21(15-28)17-8-10-18(26)11-9-17/h4-11,13-14,21H,3,12H2,1-2H3,(H,29,30)
InChIKeyQHKDQMDMZGCRDV-UHFFFAOYSA-N
XLogP6.39
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.44
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-methylbenzamide
CID 4122185
5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxybenzamide
CID 163300787
2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-4,6-diiodophenolate
CID 53338167
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-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]methanesulfonamide
CID 17381718
1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylthiourea
CID 4225828
N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-4-fluoro-3-hydroxy-2-sulfanylbenzamide
CID 157249814
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
2-amino-4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluorobenzamide
CID 159045454
N-(5-acetamido-2-chlorophenyl)-2-propylsulfonylbenzamide
CID 55916096
6-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4728163

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-propylsulfonylbenzamide?
The IUPAC name of N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-propylsulfonylbenzamide (CID 17224971) is N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-propylsulfonylbenzamide.
What is the SMILES notation for N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-propylsulfonylbenzamide?
The canonical SMILES for N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-propylsulfonylbenzamide is CCCS(=O)(=O)c1ccccc1C(=O)Nc1cc(Cl)c(C(C#N)c2ccc(Cl)cc2)cc1C.
What is the InChIKey of N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-propylsulfonylbenzamide?
The InChIKey is QHKDQMDMZGCRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O3S/c1-3-12-33(31,32)24-7-5-4-6-19(24)25(30)29-23-14-22(27)20(13-16(23)2)21(15-28)17-8-10-18(26)11-9-17/h4-11,13-14,21H,3,12H2,1-2H3,(H,29,30).
What are the key properties of N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-propylsulfonylbenzamide?
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-propylsulfonylbenzamide has a molecular weight of 501.44 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-propylsulfonylbenzamide is sourced from PubChem (CID 17224971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).