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

C28H35Cl2N5O3S — CID 18538813

IUPACN-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H35Cl2N5O3S/c1-39(37,38)34-17-9-22(10-18-34)28(36)35(25-7-8-26(29)27(30)19-25)14-2-13-33-15-11-24(12-16-33)32-23-5-3-21(20-31)4-6-23/h3-8,19,22,24,32H,2,9-18H2,1H3
InChIKeySGFQMUVHUXOVFS-UHFFFAOYSA-N
MW592.59 g/mol
LogP4.84
Rot. Bonds9

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

N-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 18538813) has the molecular formula C28H35Cl2N5O3S and a molecular weight of 592.59 g/mol. Its IUPAC name is N-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID18538813
Molecular FormulaC28H35Cl2N5O3S
Molecular Weight592.59 g/mol
Exact Mass591.18
IUPAC NameN-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H35Cl2N5O3S/c1-39(37,38)34-17-9-22(10-18-34)28(36)35(25-7-8-26(29)27(30)19-25)14-2-13-33-15-11-24(12-16-33)32-23-5-3-21(20-31)4-6-23/h3-8,19,22,24,32H,2,9-18H2,1H3
InChIKeySGFQMUVHUXOVFS-UHFFFAOYSA-N
XLogP4.84
TPSA96.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.59
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide (CID 18538813) is N-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is SGFQMUVHUXOVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2N5O3S/c1-39(37,38)34-17-9-22(10-18-34)28(36)35(25-7-8-26(29)27(30)19-25)14-2-13-33-15-11-24(12-16-33)32-23-5-3-21(20-31)4-6-23/h3-8,19,22,24,32H,2,9-18H2,1H3.
What are the key properties of N-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
N-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 592.59 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 18538813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).