N-[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]phenyl]methanesulfonamide

C20H23Cl2N3O3S — CID 46227101

IUPACN-[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(CCC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C20H23Cl2N3O3S/c1-29(27,28)23-16-5-2-15(3-6-16)4-9-20(26)25-12-10-24(11-13-25)17-7-8-18(21)19(22)14-17/h2-3,5-8,14,23H,4,9-13H2,1H3
InChIKeyYVRFSXFVZYSIMZ-UHFFFAOYSA-N
MW456.40 g/mol
LogP3.65
Rot. Bonds6

About N-[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]phenyl]methanesulfonamide

N-[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]phenyl]methanesulfonamide (PubChem CID 46227101) has the molecular formula C20H23Cl2N3O3S and a molecular weight of 456.40 g/mol. Its IUPAC name is N-[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]phenyl]methanesulfonamide
PubChem CID46227101
Molecular FormulaC20H23Cl2N3O3S
Molecular Weight456.40 g/mol
Exact Mass455.08
IUPAC NameN-[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(CCC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C20H23Cl2N3O3S/c1-29(27,28)23-16-5-2-15(3-6-16)4-9-20(26)25-12-10-24(11-13-25)17-7-8-18(21)19(22)14-17/h2-3,5-8,14,23H,4,9-13H2,1H3
InChIKeyYVRFSXFVZYSIMZ-UHFFFAOYSA-N
XLogP3.65
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propyl]-1-methylsulfonyl-piperidine-4-carboxamide
CID 3013689
N-{3-[4-(4-carbamoylbenzyl)piperidin-1-yl]propyl}-N-(3,4-dichlorophenyl)-1-(methylsulfonyl)piperidine-4-carboxamide
CID 5275762
N-[4-(3-Chloro-phenyl)-piperazin-2-ylmethyl]-4-methanesulfonylamino-benzamide
CID 14998858
N-(4-(3-(2-(3,4-Dichlorophenylamino)ethylamino)-propyl)phenyl)methanesulfonamide
CID 44515310
N-[4-[3-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]propyl]phenyl]methanesulfonamide
CID 46227003
N-[3-(3,4-dichloroanilino)propyl]-3-[4-(methanesulfonamido)phenyl]propanamide
CID 46227072
N-(2-(3,4-Dichlorophenylamino)ethyl)-3-(4-(methylsulfonamido)phenyl)propanamide
CID 46227092
N-(3,4-Dichlorocinnamyl)-3-(4-(methylsulfonamido)-phenyl)propanamide
CID 46227102
N-[3-[4-[(3-carbamoylphenyl)methyl]-1-piperidyl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonyl-piperidine-4-carboxamide
CID 11570778
N-[3-[4-[(2-carbamoylphenyl)methyl]-1-piperidyl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonyl-piperidine-4-carboxamide
CID 11692945
N-(3,4-dichlorophenyl)-N-[2-oxo-2-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]methanesulfonamide
CID 44448316
N-(3-chlorophenyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide
CID 71457917

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]phenyl]methanesulfonamide (CID 46227101) is N-[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(CCC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of N-[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]phenyl]methanesulfonamide?
The InChIKey is YVRFSXFVZYSIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O3S/c1-29(27,28)23-16-5-2-15(3-6-16)4-9-20(26)25-12-10-24(11-13-25)17-7-8-18(21)19(22)14-17/h2-3,5-8,14,23H,4,9-13H2,1H3.
What are the key properties of N-[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]phenyl]methanesulfonamide?
N-[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]phenyl]methanesulfonamide has a molecular weight of 456.40 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]phenyl]methanesulfonamide is sourced from PubChem (CID 46227101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).