N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(piperidin-4-ylmethyl)formamide

C21H25Cl2N3O3S — CID 87726710

IUPACN-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(piperidin-4-ylmethyl)formamide
SMILESCS(=O)(=O)N(Cc1cccc(Cl)c1Cl)c1ccc(N(C=O)CC2CCNCC2)cc1
InChIInChI=1S/C21H25Cl2N3O3S/c1-30(28,29)26(14-17-3-2-4-20(22)21(17)23)19-7-5-18(6-8-19)25(15-27)13-16-9-11-24-12-10-16/h2-8,15-16,24H,9-14H2,1H3
InChIKeyIXEMLCWOELBGQN-UHFFFAOYSA-N
MW470.42 g/mol
LogP3.92
Rot. Bonds8

About N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(piperidin-4-ylmethyl)formamide

N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(piperidin-4-ylmethyl)formamide (PubChem CID 87726710) has the molecular formula C21H25Cl2N3O3S and a molecular weight of 470.42 g/mol. Its IUPAC name is N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(piperidin-4-ylmethyl)formamide.

Molecular Properties

Compound NameN-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(piperidin-4-ylmethyl)formamide
PubChem CID87726710
Molecular FormulaC21H25Cl2N3O3S
Molecular Weight470.42 g/mol
Exact Mass469.10
IUPAC NameN-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(piperidin-4-ylmethyl)formamide
SMILESCS(=O)(=O)N(Cc1cccc(Cl)c1Cl)c1ccc(N(C=O)CC2CCNCC2)cc1
InChIInChI=1S/C21H25Cl2N3O3S/c1-30(28,29)26(14-17-3-2-4-20(22)21(17)23)19-7-5-18(6-8-19)25(15-27)13-16-9-11-24-12-10-16/h2-8,15-16,24H,9-14H2,1H3
InChIKeyIXEMLCWOELBGQN-UHFFFAOYSA-N
XLogP3.92
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 53.92
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-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(piperidin-4-ylmethyl)formamide?
The IUPAC name of N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(piperidin-4-ylmethyl)formamide (CID 87726710) is N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(piperidin-4-ylmethyl)formamide.
What is the SMILES notation for N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(piperidin-4-ylmethyl)formamide?
The canonical SMILES for N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(piperidin-4-ylmethyl)formamide is CS(=O)(=O)N(Cc1cccc(Cl)c1Cl)c1ccc(N(C=O)CC2CCNCC2)cc1.
What is the InChIKey of N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(piperidin-4-ylmethyl)formamide?
The InChIKey is IXEMLCWOELBGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O3S/c1-30(28,29)26(14-17-3-2-4-20(22)21(17)23)19-7-5-18(6-8-19)25(15-27)13-16-9-11-24-12-10-16/h2-8,15-16,24H,9-14H2,1H3.
What are the key properties of N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(piperidin-4-ylmethyl)formamide?
N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(piperidin-4-ylmethyl)formamide has a molecular weight of 470.42 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(piperidin-4-ylmethyl)formamide is sourced from PubChem (CID 87726710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).