N-[(2,4-dichlorophenyl)methyl]-4-(2-ethylpiperidin-1-yl)sulfonylaniline

C20H24Cl2N2O2S — CID 110826661

IUPACN-[(2,4-dichlorophenyl)methyl]-4-(2-ethylpiperidin-1-yl)sulfonylaniline
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(NCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H24Cl2N2O2S/c1-2-18-5-3-4-12-24(18)27(25,26)19-10-8-17(9-11-19)23-14-15-6-7-16(21)13-20(15)22/h6-11,13,18,23H,2-5,12,14H2,1H3
InChIKeyIRCIREUSTGOZAA-UHFFFAOYSA-N
MW427.40 g/mol
LogP5.56
Rot. Bonds6

About N-[(2,4-dichlorophenyl)methyl]-4-(2-ethylpiperidin-1-yl)sulfonylaniline

N-[(2,4-dichlorophenyl)methyl]-4-(2-ethylpiperidin-1-yl)sulfonylaniline (PubChem CID 110826661) has the molecular formula C20H24Cl2N2O2S and a molecular weight of 427.40 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-4-(2-ethylpiperidin-1-yl)sulfonylaniline.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-4-(2-ethylpiperidin-1-yl)sulfonylaniline
PubChem CID110826661
Molecular FormulaC20H24Cl2N2O2S
Molecular Weight427.40 g/mol
Exact Mass426.09
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-4-(2-ethylpiperidin-1-yl)sulfonylaniline
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(NCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H24Cl2N2O2S/c1-2-18-5-3-4-12-24(18)27(25,26)19-10-8-17(9-11-19)23-14-15-6-7-16(21)13-20(15)22/h6-11,13,18,23H,2-5,12,14H2,1H3
InChIKeyIRCIREUSTGOZAA-UHFFFAOYSA-N
XLogP5.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.40
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-(2-ethylpiperidin-1-yl)sulfonylaniline?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-(2-ethylpiperidin-1-yl)sulfonylaniline (CID 110826661) is N-[(2,4-dichlorophenyl)methyl]-4-(2-ethylpiperidin-1-yl)sulfonylaniline.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-4-(2-ethylpiperidin-1-yl)sulfonylaniline?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-4-(2-ethylpiperidin-1-yl)sulfonylaniline is CCC1CCCCN1S(=O)(=O)c1ccc(NCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-4-(2-ethylpiperidin-1-yl)sulfonylaniline?
The InChIKey is IRCIREUSTGOZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O2S/c1-2-18-5-3-4-12-24(18)27(25,26)19-10-8-17(9-11-19)23-14-15-6-7-16(21)13-20(15)22/h6-11,13,18,23H,2-5,12,14H2,1H3.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-4-(2-ethylpiperidin-1-yl)sulfonylaniline?
N-[(2,4-dichlorophenyl)methyl]-4-(2-ethylpiperidin-1-yl)sulfonylaniline has a molecular weight of 427.40 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-4-(2-ethylpiperidin-1-yl)sulfonylaniline is sourced from PubChem (CID 110826661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).