N-[(2,4-dichlorophenyl)methyl]-3-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide

C25H33Cl2N3O2S — CID 44525870

IUPACN-[(2,4-dichlorophenyl)methyl]-3-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide
SMILESCC(c1cccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)c1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C25H33Cl2N3O2S/c1-19(29-14-10-23(11-15-29)30-12-3-2-4-13-30)20-6-5-7-24(16-20)33(31,32)28-18-21-8-9-22(26)17-25(21)27/h5-9,16-17,19,23,28H,2-4,10-15,18H2,1H3
InChIKeyFOSHRTYAWBPJLF-UHFFFAOYSA-N
MW510.53 g/mol
LogP5.48
Rot. Bonds7

About N-[(2,4-dichlorophenyl)methyl]-3-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide

N-[(2,4-dichlorophenyl)methyl]-3-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide (PubChem CID 44525870) has the molecular formula C25H33Cl2N3O2S and a molecular weight of 510.53 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-3-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-3-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide
PubChem CID44525870
Molecular FormulaC25H33Cl2N3O2S
Molecular Weight510.53 g/mol
Exact Mass509.17
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-3-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide
SMILESCC(c1cccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)c1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C25H33Cl2N3O2S/c1-19(29-14-10-23(11-15-29)30-12-3-2-4-13-30)20-6-5-7-24(16-20)33(31,32)28-18-21-8-9-22(26)17-25(21)27/h5-9,16-17,19,23,28H,2-4,10-15,18H2,1H3
InChIKeyFOSHRTYAWBPJLF-UHFFFAOYSA-N
XLogP5.48
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.53
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-3-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-3-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide (CID 44525870) is N-[(2,4-dichlorophenyl)methyl]-3-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-3-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-3-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide is CC(c1cccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)c1)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-3-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is FOSHRTYAWBPJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N3O2S/c1-19(29-14-10-23(11-15-29)30-12-3-2-4-13-30)20-6-5-7-24(16-20)33(31,32)28-18-21-8-9-22(26)17-25(21)27/h5-9,16-17,19,23,28H,2-4,10-15,18H2,1H3.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-3-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide?
N-[(2,4-dichlorophenyl)methyl]-3-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 510.53 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-3-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 44525870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).