N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(1-methyl-3-phenylpyrazol-5-yl)formamide

C25H23ClN4O3S — CID 87726763

IUPACN-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(1-methyl-3-phenylpyrazol-5-yl)formamide
SMILESCn1nc(-c2ccccc2)cc1N(C=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C25H23ClN4O3S/c1-28-25(16-24(27-28)19-8-4-3-5-9-19)29(18-31)21-12-14-22(15-13-21)30(34(2,32)33)17-20-10-6-7-11-23(20)26/h3-16,18H,17H2,1-2H3
InChIKeyFWBUIFPJWQARPB-UHFFFAOYSA-N
MW495.00 g/mol
LogP5.00
Rot. Bonds8

About N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(1-methyl-3-phenylpyrazol-5-yl)formamide

N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(1-methyl-3-phenylpyrazol-5-yl)formamide (PubChem CID 87726763) has the molecular formula C25H23ClN4O3S and a molecular weight of 495.00 g/mol. Its IUPAC name is N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(1-methyl-3-phenylpyrazol-5-yl)formamide.

Molecular Properties

Compound NameN-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(1-methyl-3-phenylpyrazol-5-yl)formamide
PubChem CID87726763
Molecular FormulaC25H23ClN4O3S
Molecular Weight495.00 g/mol
Exact Mass494.12
IUPAC NameN-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(1-methyl-3-phenylpyrazol-5-yl)formamide
SMILESCn1nc(-c2ccccc2)cc1N(C=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C25H23ClN4O3S/c1-28-25(16-24(27-28)19-8-4-3-5-9-19)29(18-31)21-12-14-22(15-13-21)30(34(2,32)33)17-20-10-6-7-11-23(20)26/h3-16,18H,17H2,1-2H3
InChIKeyFWBUIFPJWQARPB-UHFFFAOYSA-N
XLogP5.00
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.00
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(1-methyl-3-phenylpyrazol-5-yl)benzamide
CID 140515247
N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)formamide
CID 87729330
N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(2-hydroxy-2-phenylethyl)formamide
CID 87726756
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(2,4-dimethylpentan-3-yl)benzamide
CID 1311662
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 100564011
ethyl 4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoate
CID 1281132
2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-propan-2-ylacetamide
CID 30130619
N,N-dibenzyl-2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 43888618
N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-(1H-indol-3-yl)ethyl]formamide
CID 87726911
N-[(2R)-butan-2-yl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 1312128
N-[(2,3-dichlorophenyl)methyl]-N-(4-pyrazol-1-ylphenyl)methanesulfonamide
CID 69193005
N-[(2-chlorophenyl)methyl]-N-(2-methylphenyl)methanesulfonamide
CID 3953027

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(1-methyl-3-phenylpyrazol-5-yl)formamide?
The IUPAC name of N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(1-methyl-3-phenylpyrazol-5-yl)formamide (CID 87726763) is N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(1-methyl-3-phenylpyrazol-5-yl)formamide.
What is the SMILES notation for N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(1-methyl-3-phenylpyrazol-5-yl)formamide?
The canonical SMILES for N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(1-methyl-3-phenylpyrazol-5-yl)formamide is Cn1nc(-c2ccccc2)cc1N(C=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(1-methyl-3-phenylpyrazol-5-yl)formamide?
The InChIKey is FWBUIFPJWQARPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3S/c1-28-25(16-24(27-28)19-8-4-3-5-9-19)29(18-31)21-12-14-22(15-13-21)30(34(2,32)33)17-20-10-6-7-11-23(20)26/h3-16,18H,17H2,1-2H3.
What are the key properties of N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(1-methyl-3-phenylpyrazol-5-yl)formamide?
N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(1-methyl-3-phenylpyrazol-5-yl)formamide has a molecular weight of 495.00 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(1-methyl-3-phenylpyrazol-5-yl)formamide is sourced from PubChem (CID 87726763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).