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

C29H39Cl2N3O3S2 — CID 3013700

IUPACN-(3,4-dichlorophenyl)-N-[3-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCSc1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C29H39Cl2N3O3S2/c1-38-26-7-4-22(5-8-26)20-23-10-16-32(17-11-23)14-3-15-34(25-6-9-27(30)28(31)21-25)29(35)24-12-18-33(19-13-24)39(2,36)37/h4-9,21,23-24H,3,10-20H2,1-2H3
InChIKeyCUNQFLDDJDEMFD-UHFFFAOYSA-N
MW612.69 g/mol
LogP6.06
Rot. Bonds10

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

N-(3,4-dichlorophenyl)-N-[3-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 3013700) has the molecular formula C29H39Cl2N3O3S2 and a molecular weight of 612.69 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-N-[3-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-N-[3-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID3013700
Molecular FormulaC29H39Cl2N3O3S2
Molecular Weight612.69 g/mol
Exact Mass611.18
IUPAC NameN-(3,4-dichlorophenyl)-N-[3-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCSc1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C29H39Cl2N3O3S2/c1-38-26-7-4-22(5-8-26)20-23-10-16-32(17-11-23)14-3-15-34(25-6-9-27(30)28(31)21-25)29(35)24-12-18-33(19-13-24)39(2,36)37/h4-9,21,23-24H,3,10-20H2,1-2H3
InChIKeyCUNQFLDDJDEMFD-UHFFFAOYSA-N
XLogP6.06
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.69
LogP ≤ 56.06
H-Bond Donors ≤ 50
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
4-Piperidinecarboxamide, N-(3,4-dichlorophenyl)-N-[3-[4-[[4-[(dimethylamino)carbonyl]phenyl]methyl]-1-piperidinyl]propyl]-1-(methylsulfonyl)-
CID 5275764
1-acetyl-N-(3,4-dichlorophenyl)-N-(3-{4-[(4-fluorophenyl)sulfanyl]piperidin-1-yl}propyl)piperidine-4-carboxamide
CID 11505350
1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfinyl-1-piperidyl]propyl]piperidine-4-carboxamide
CID 11577846
1-acetyl-N-(3,4-dichlorophenyl)-N-(3-{4-[(4-fluorophenyl)sulfonyl]piperidin-1-yl}propyl)piperidine-4-carboxamide
CID 11585418
N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)sulfonylamino]-1-piperidyl]propyl]-1-methylsulfonyl-piperidine-4-carboxamide
CID 11585625
1-acetyl-N-(3-chloro-4-methyl-phenyl)-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide
CID 51038252
N-(3,4-dichlorophenyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 71540946
[4-(3-Chlorophenyl)piperazin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone
CID 4796055

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 3013700) is N-(3,4-dichlorophenyl)-N-[3-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-N-[3-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-N-[3-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide is CSc1ccc(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-dichlorophenyl)-N-[3-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is CUNQFLDDJDEMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39Cl2N3O3S2/c1-38-26-7-4-22(5-8-26)20-23-10-16-32(17-11-23)14-3-15-34(25-6-9-27(30)28(31)21-25)29(35)24-12-18-33(19-13-24)39(2,36)37/h4-9,21,23-24H,3,10-20H2,1-2H3.
What are the key properties of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-(3,4-dichlorophenyl)-N-[3-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 612.69 g/mol, XLogP of 6.06, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-N-[3-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 3013700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).