3,6-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide

C36H34Cl2N4O2S — CID 11039595

IUPAC3,6-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
SMILESCN(C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2cc(C#N)ccc12
InChIInChI=1S/C36H34Cl2N4O2S/c1-41(36(43)32-19-25(22-40)18-29-17-24(21-39)7-9-30(29)32)23-28(27-8-10-33(37)34(38)20-27)13-16-42-14-11-26(12-15-42)31-5-3-4-6-35(31)45(2)44/h3-10,17-20,26,28H,11-16,23H2,1-2H3/t28-,45+/m1/s1
InChIKeyBSSVREWDZWQWLT-UDKJZQBVSA-N
MW657.67 g/mol
LogP7.75
Rot. Bonds9

About 3,6-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide

3,6-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide (PubChem CID 11039595) has the molecular formula C36H34Cl2N4O2S and a molecular weight of 657.67 g/mol. Its IUPAC name is 3,6-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide.

Molecular Properties

Compound Name3,6-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
PubChem CID11039595
Molecular FormulaC36H34Cl2N4O2S
Molecular Weight657.67 g/mol
Exact Mass656.18
IUPAC Name3,6-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
SMILESCN(C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2cc(C#N)ccc12
InChIInChI=1S/C36H34Cl2N4O2S/c1-41(36(43)32-19-25(22-40)18-29-17-24(21-39)7-9-30(29)32)23-28(27-8-10-33(37)34(38)20-27)13-16-42-14-11-26(12-15-42)31-5-3-4-6-35(31)45(2)44/h3-10,17-20,26,28H,11-16,23H2,1-2H3/t28-,45+/m1/s1
InChIKeyBSSVREWDZWQWLT-UDKJZQBVSA-N
XLogP7.75
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.67
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
The IUPAC name of 3,6-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide (CID 11039595) is 3,6-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide.
What is the SMILES notation for 3,6-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
The canonical SMILES for 3,6-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide is CN(C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2cc(C#N)ccc12.
What is the InChIKey of 3,6-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
The InChIKey is BSSVREWDZWQWLT-UDKJZQBVSA-N. The full InChI is InChI=1S/C36H34Cl2N4O2S/c1-41(36(43)32-19-25(22-40)18-29-17-24(21-39)7-9-30(29)32)23-28(27-8-10-33(37)34(38)20-27)13-16-42-14-11-26(12-15-42)31-5-3-4-6-35(31)45(2)44/h3-10,17-20,26,28H,11-16,23H2,1-2H3/t28-,45+/m1/s1.
What are the key properties of 3,6-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
3,6-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide has a molecular weight of 657.67 g/mol, XLogP of 7.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 11039595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).