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

C28H38Cl2N4O3S — CID 3013695

IUPACN-[3-[4-[(4-aminophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(N)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H38Cl2N4O3S/c1-38(36,37)33-17-11-23(12-18-33)28(35)34(25-7-8-26(29)27(30)20-25)14-2-13-32-15-9-22(10-16-32)19-21-3-5-24(31)6-4-21/h3-8,20,22-23H,2,9-19,31H2,1H3
InChIKeyDSASXHCVYQJPHZ-UHFFFAOYSA-N
MW581.61 g/mol
LogP4.93
Rot. Bonds9

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

N-[3-[4-[(4-aminophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 3013695) has the molecular formula C28H38Cl2N4O3S and a molecular weight of 581.61 g/mol. Its IUPAC name is N-[3-[4-[(4-aminophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[(4-aminophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID3013695
Molecular FormulaC28H38Cl2N4O3S
Molecular Weight581.61 g/mol
Exact Mass580.20
IUPAC NameN-[3-[4-[(4-aminophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(N)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H38Cl2N4O3S/c1-38(36,37)33-17-11-23(12-18-33)28(35)34(25-7-8-26(29)27(30)20-25)14-2-13-32-15-9-22(10-16-32)19-21-3-5-24(31)6-4-21/h3-8,20,22-23H,2,9-19,31H2,1H3
InChIKeyDSASXHCVYQJPHZ-UHFFFAOYSA-N
XLogP4.93
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.61
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(4-aminophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-[4-[(4-aminophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide (CID 3013695) is N-[3-[4-[(4-aminophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-[4-[(4-aminophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-[4-[(4-aminophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(N)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[3-[4-[(4-aminophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is DSASXHCVYQJPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38Cl2N4O3S/c1-38(36,37)33-17-11-23(12-18-33)28(35)34(25-7-8-26(29)27(30)20-25)14-2-13-32-15-9-22(10-16-32)19-21-3-5-24(31)6-4-21/h3-8,20,22-23H,2,9-19,31H2,1H3.
What are the key properties of N-[3-[4-[(4-aminophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
N-[3-[4-[(4-aminophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 581.61 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(4-aminophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 3013695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).