N-[(4-chlorophenyl)methyl]-N-[4-[[1-(2-hydroxyphenyl)ethenylamino]carbamoyl]phenyl]methanesulfonamide

C23H22ClN3O4S — CID 2430740

IUPACN-[(4-chlorophenyl)methyl]-N-[4-[[1-(2-hydroxyphenyl)ethenylamino]carbamoyl]phenyl]methanesulfonamide
SMILESC=C(NNC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1)c1ccccc1O
InChIInChI=1S/C23H22ClN3O4S/c1-16(21-5-3-4-6-22(21)28)25-26-23(29)18-9-13-20(14-10-18)27(32(2,30)31)15-17-7-11-19(24)12-8-17/h3-14,25,28H,1,15H2,2H3,(H,26,29)
InChIKeyXAPDQUCUSMVVSN-UHFFFAOYSA-N
MW471.97 g/mol
LogP3.92
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-N-[4-[[1-(2-hydroxyphenyl)ethenylamino]carbamoyl]phenyl]methanesulfonamide

N-[(4-chlorophenyl)methyl]-N-[4-[[1-(2-hydroxyphenyl)ethenylamino]carbamoyl]phenyl]methanesulfonamide (PubChem CID 2430740) has the molecular formula C23H22ClN3O4S and a molecular weight of 471.97 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-[4-[[1-(2-hydroxyphenyl)ethenylamino]carbamoyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-[4-[[1-(2-hydroxyphenyl)ethenylamino]carbamoyl]phenyl]methanesulfonamide
PubChem CID2430740
Molecular FormulaC23H22ClN3O4S
Molecular Weight471.97 g/mol
Exact Mass471.10
IUPAC NameN-[(4-chlorophenyl)methyl]-N-[4-[[1-(2-hydroxyphenyl)ethenylamino]carbamoyl]phenyl]methanesulfonamide
SMILESC=C(NNC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1)c1ccccc1O
InChIInChI=1S/C23H22ClN3O4S/c1-16(21-5-3-4-6-22(21)28)25-26-23(29)18-9-13-20(14-10-18)27(32(2,30)31)15-17-7-11-19(24)12-8-17/h3-14,25,28H,1,15H2,2H3,(H,26,29)
InChIKeyXAPDQUCUSMVVSN-UHFFFAOYSA-N
XLogP3.92
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]amino]-N-propylbenzamide
CID 126328223
N-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 1210619
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-ethylphenyl)benzamide
CID 1363267
N-(3-chloro-2-methylphenyl)-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 1357728
N-[(Z)-(2-chlorophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 28588974
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(2-methoxyphenyl)methyl]benzamide
CID 1117135
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide
CID 94016022
N-[(E)-(2-chlorophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 43879535
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-1-phenylbutyl)benzamide
CID 43905761
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide
CID 28588982
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 30391343
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-(diethylsulfamoyl)phenyl]benzamide
CID 1296028

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-[4-[[1-(2-hydroxyphenyl)ethenylamino]carbamoyl]phenyl]methanesulfonamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-[4-[[1-(2-hydroxyphenyl)ethenylamino]carbamoyl]phenyl]methanesulfonamide (CID 2430740) is N-[(4-chlorophenyl)methyl]-N-[4-[[1-(2-hydroxyphenyl)ethenylamino]carbamoyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-[4-[[1-(2-hydroxyphenyl)ethenylamino]carbamoyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-[4-[[1-(2-hydroxyphenyl)ethenylamino]carbamoyl]phenyl]methanesulfonamide is C=C(NNC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1)c1ccccc1O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-[4-[[1-(2-hydroxyphenyl)ethenylamino]carbamoyl]phenyl]methanesulfonamide?
The InChIKey is XAPDQUCUSMVVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4S/c1-16(21-5-3-4-6-22(21)28)25-26-23(29)18-9-13-20(14-10-18)27(32(2,30)31)15-17-7-11-19(24)12-8-17/h3-14,25,28H,1,15H2,2H3,(H,26,29).
What are the key properties of N-[(4-chlorophenyl)methyl]-N-[4-[[1-(2-hydroxyphenyl)ethenylamino]carbamoyl]phenyl]methanesulfonamide?
N-[(4-chlorophenyl)methyl]-N-[4-[[1-(2-hydroxyphenyl)ethenylamino]carbamoyl]phenyl]methanesulfonamide has a molecular weight of 471.97 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-[4-[[1-(2-hydroxyphenyl)ethenylamino]carbamoyl]phenyl]methanesulfonamide is sourced from PubChem (CID 2430740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).