N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(2-hydroxy-2-phenylethyl)formamide

C23H23ClN2O4S — CID 87726756

IUPACN-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(2-hydroxy-2-phenylethyl)formamide
SMILESCS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(N(C=O)CC(O)c2ccccc2)cc1
InChIInChI=1S/C23H23ClN2O4S/c1-31(29,30)26(15-19-9-5-6-10-22(19)24)21-13-11-20(12-14-21)25(17-27)16-23(28)18-7-3-2-4-8-18/h2-14,17,23,28H,15-16H2,1H3
InChIKeyCJNXQDSCEUYSPO-UHFFFAOYSA-N
MW458.97 g/mol
LogP4.00
Rot. Bonds9

About N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(2-hydroxy-2-phenylethyl)formamide

N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(2-hydroxy-2-phenylethyl)formamide (PubChem CID 87726756) has the molecular formula C23H23ClN2O4S and a molecular weight of 458.97 g/mol. Its IUPAC name is N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(2-hydroxy-2-phenylethyl)formamide.

Molecular Properties

Compound NameN-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(2-hydroxy-2-phenylethyl)formamide
PubChem CID87726756
Molecular FormulaC23H23ClN2O4S
Molecular Weight458.97 g/mol
Exact Mass458.11
IUPAC NameN-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(2-hydroxy-2-phenylethyl)formamide
SMILESCS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(N(C=O)CC(O)c2ccccc2)cc1
InChIInChI=1S/C23H23ClN2O4S/c1-31(29,30)26(15-19-9-5-6-10-22(19)24)21-13-11-20(12-14-21)25(17-27)16-23(28)18-7-3-2-4-8-18/h2-14,17,23,28H,15-16H2,1H3
InChIKeyCJNXQDSCEUYSPO-UHFFFAOYSA-N
XLogP4.00
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(2-hydroxy-2-phenylethyl)formamide?
The IUPAC name of N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(2-hydroxy-2-phenylethyl)formamide (CID 87726756) is N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(2-hydroxy-2-phenylethyl)formamide.
What is the SMILES notation for N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(2-hydroxy-2-phenylethyl)formamide?
The canonical SMILES for N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(2-hydroxy-2-phenylethyl)formamide is CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(N(C=O)CC(O)c2ccccc2)cc1.
What is the InChIKey of N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(2-hydroxy-2-phenylethyl)formamide?
The InChIKey is CJNXQDSCEUYSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4S/c1-31(29,30)26(15-19-9-5-6-10-22(19)24)21-13-11-20(12-14-21)25(17-27)16-23(28)18-7-3-2-4-8-18/h2-14,17,23,28H,15-16H2,1H3.
What are the key properties of N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(2-hydroxy-2-phenylethyl)formamide?
N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(2-hydroxy-2-phenylethyl)formamide has a molecular weight of 458.97 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(2-hydroxy-2-phenylethyl)formamide is sourced from PubChem (CID 87726756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).