N-[3-[4-[(2-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide

C29H38Cl2N4O4S — CID 11692945

IUPACN-[3-[4-[(2-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccccc3C(N)=O)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C29H38Cl2N4O4S/c1-40(38,39)34-17-11-22(12-18-34)29(37)35(24-7-8-26(30)27(31)20-24)14-4-13-33-15-9-21(10-16-33)19-23-5-2-3-6-25(23)28(32)36/h2-3,5-8,20-22H,4,9-19H2,1H3,(H2,32,36)
InChIKeyDDYQGSGSMPSOTP-UHFFFAOYSA-N
MW609.62 g/mol
LogP4.44
Rot. Bonds10

About N-[3-[4-[(2-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide

N-[3-[4-[(2-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 11692945) has the molecular formula C29H38Cl2N4O4S and a molecular weight of 609.62 g/mol. Its IUPAC name is N-[3-[4-[(2-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[(2-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID11692945
Molecular FormulaC29H38Cl2N4O4S
Molecular Weight609.62 g/mol
Exact Mass608.20
IUPAC NameN-[3-[4-[(2-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccccc3C(N)=O)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C29H38Cl2N4O4S/c1-40(38,39)34-17-11-22(12-18-34)29(37)35(24-7-8-26(30)27(31)20-24)14-4-13-33-15-9-21(10-16-33)19-23-5-2-3-6-25(23)28(32)36/h2-3,5-8,20-22H,4,9-19H2,1H3,(H2,32,36)
InChIKeyDDYQGSGSMPSOTP-UHFFFAOYSA-N
XLogP4.44
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.62
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(2-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-[4-[(2-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide (CID 11692945) is N-[3-[4-[(2-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-[4-[(2-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-[4-[(2-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccccc3C(N)=O)CC2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[3-[4-[(2-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is DDYQGSGSMPSOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38Cl2N4O4S/c1-40(38,39)34-17-11-22(12-18-34)29(37)35(24-7-8-26(30)27(31)20-24)14-4-13-33-15-9-21(10-16-33)19-23-5-2-3-6-25(23)28(32)36/h2-3,5-8,20-22H,4,9-19H2,1H3,(H2,32,36).
What are the key properties of N-[3-[4-[(2-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
N-[3-[4-[(2-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 609.62 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(2-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 11692945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).