N-[3-[4-[(4-acetamidophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide

C30H40Cl2N4O4S — CID 3013696

IUPACN-[3-[4-[(4-acetamidophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCC(=O)Nc1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C30H40Cl2N4O4S/c1-22(37)33-26-6-4-23(5-7-26)20-24-10-16-34(17-11-24)14-3-15-36(27-8-9-28(31)29(32)21-27)30(38)25-12-18-35(19-13-25)41(2,39)40/h4-9,21,24-25H,3,10-20H2,1-2H3,(H,33,37)
InChIKeyQMRYRYWJAWDOAB-UHFFFAOYSA-N
MW623.65 g/mol
LogP5.30
Rot. Bonds10

About N-[3-[4-[(4-acetamidophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide

N-[3-[4-[(4-acetamidophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 3013696) has the molecular formula C30H40Cl2N4O4S and a molecular weight of 623.65 g/mol. Its IUPAC name is N-[3-[4-[(4-acetamidophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[(4-acetamidophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID3013696
Molecular FormulaC30H40Cl2N4O4S
Molecular Weight623.65 g/mol
Exact Mass622.21
IUPAC NameN-[3-[4-[(4-acetamidophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCC(=O)Nc1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C30H40Cl2N4O4S/c1-22(37)33-26-6-4-23(5-7-26)20-24-10-16-34(17-11-24)14-3-15-36(27-8-9-28(31)29(32)21-27)30(38)25-12-18-35(19-13-25)41(2,39)40/h4-9,21,24-25H,3,10-20H2,1-2H3,(H,33,37)
InChIKeyQMRYRYWJAWDOAB-UHFFFAOYSA-N
XLogP5.30
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.65
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]-1-piperidyl]propyl]piperidine-4-carboxamide
CID 3013701
1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propyl]piperidine-4-carboxamide
CID 3013684
N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propyl]-1-methylsulfonyl-piperidine-4-carboxamide
CID 3013689
N-[3-[4-[(4-cyanophenyl)methyl]-1-piperidyl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonyl-piperidine-4-carboxamide
CID 5275759
N-{3-[4-(4-carbamoylbenzyl)piperidin-1-yl]propyl}-N-(3,4-dichlorophenyl)-1-(methylsulfonyl)piperidine-4-carboxamide
CID 5275762
N-(3,4-dichlorophenyl)-N-(3-{4-[4-(methylcarbamoyl)benzyl]-piperidin-1-yl}propyl)-1-(methylsulfonyl)piperidine-4-carboxamide
CID 5275763
4-Piperidinecarboxamide, N-(3,4-dichlorophenyl)-N-[3-[4-[[4-[(dimethylamino)carbonyl]phenyl]methyl]-1-piperidinyl]propyl]-1-(methylsulfonyl)-
CID 5275764
N-[3-[4-[[4-(tert-butylcarbamoyl)phenyl]methyl]-1-piperidyl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonyl-piperidine-4-carboxamide
CID 11527582
4-Piperidinecarboxamide, N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorobenzoyl)amino]-1-piperidinyl]propyl]-1-(methylsulfonyl)-
CID 11578088
N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)sulfonylamino]-1-piperidyl]propyl]-1-methylsulfonyl-piperidine-4-carboxamide
CID 11585625
1-Acetyl-N-(3,4-dichlorophenyl)-N-{3-[4-(4-fluoroanilino)-1-piperidinyl]propyl}-4-piperidinecarboxamide
CID 11693007
N-[3-(3,4-dichloroanilino)propyl]-3-[4-(methanesulfonamido)phenyl]propanamide
CID 46227072

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(4-acetamidophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-[4-[(4-acetamidophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide (CID 3013696) is N-[3-[4-[(4-acetamidophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-[4-[(4-acetamidophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-[4-[(4-acetamidophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide is CC(=O)Nc1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of N-[3-[4-[(4-acetamidophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is QMRYRYWJAWDOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40Cl2N4O4S/c1-22(37)33-26-6-4-23(5-7-26)20-24-10-16-34(17-11-24)14-3-15-36(27-8-9-28(31)29(32)21-27)30(38)25-12-18-35(19-13-25)41(2,39)40/h4-9,21,24-25H,3,10-20H2,1-2H3,(H,33,37).
What are the key properties of N-[3-[4-[(4-acetamidophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
N-[3-[4-[(4-acetamidophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 623.65 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(4-acetamidophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 3013696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).