N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-(1H-indol-3-yl)ethyl]formamide

C25H24ClN3O3S — CID 87726911

IUPACN-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-(1H-indol-3-yl)ethyl]formamide
SMILESCS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(N(C=O)CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H24ClN3O3S/c1-33(31,32)29(17-20-6-2-4-8-24(20)26)22-12-10-21(11-13-22)28(18-30)15-14-19-16-27-25-9-5-3-7-23(19)25/h2-13,16,18,27H,14-15,17H2,1H3
InChIKeySEECJSRWTCDUOP-UHFFFAOYSA-N
MW482.01 g/mol
LogP4.99
Rot. Bonds9

About N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-(1H-indol-3-yl)ethyl]formamide

N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-(1H-indol-3-yl)ethyl]formamide (PubChem CID 87726911) has the molecular formula C25H24ClN3O3S and a molecular weight of 482.01 g/mol. Its IUPAC name is N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-(1H-indol-3-yl)ethyl]formamide.

Molecular Properties

Compound NameN-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-(1H-indol-3-yl)ethyl]formamide
PubChem CID87726911
Molecular FormulaC25H24ClN3O3S
Molecular Weight482.01 g/mol
Exact Mass481.12
IUPAC NameN-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-(1H-indol-3-yl)ethyl]formamide
SMILESCS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(N(C=O)CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H24ClN3O3S/c1-33(31,32)29(17-20-6-2-4-8-24(20)26)22-12-10-21(11-13-22)28(18-30)15-14-19-16-27-25-9-5-3-7-23(19)25/h2-13,16,18,27H,14-15,17H2,1H3
InChIKeySEECJSRWTCDUOP-UHFFFAOYSA-N
XLogP4.99
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.01
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1H-indol-3-yl)ethyl]formamide?
The IUPAC name of N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-(1H-indol-3-yl)ethyl]formamide (CID 87726911) is N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-(1H-indol-3-yl)ethyl]formamide.
What is the SMILES notation for N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-(1H-indol-3-yl)ethyl]formamide?
The canonical SMILES for N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-(1H-indol-3-yl)ethyl]formamide is CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(N(C=O)CCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-(1H-indol-3-yl)ethyl]formamide?
The InChIKey is SEECJSRWTCDUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3S/c1-33(31,32)29(17-20-6-2-4-8-24(20)26)22-12-10-21(11-13-22)28(18-30)15-14-19-16-27-25-9-5-3-7-23(19)25/h2-13,16,18,27H,14-15,17H2,1H3.
What are the key properties of N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-(1H-indol-3-yl)ethyl]formamide?
N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-(1H-indol-3-yl)ethyl]formamide has a molecular weight of 482.01 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-(1H-indol-3-yl)ethyl]formamide is sourced from PubChem (CID 87726911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).