N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfinylphenyl)ethyl]pyridine-3-carboxamide

C28H32ClN3O2S — CID 143705788

IUPACN-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfinylphenyl)ethyl]pyridine-3-carboxamide
SMILESCS(=O)c1cccc(CCN(C(=O)c2cccnc2)C2CCC(CN)(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C28H32ClN3O2S/c1-35(34)26-9-2-5-21(17-26)12-16-32(27(33)22-6-4-15-31-19-22)25-10-13-28(20-30,14-11-25)23-7-3-8-24(29)18-23/h2-9,15,17-19,25H,10-14,16,20,30H2,1H3
InChIKeyRRXRLPXVQVFBGZ-UHFFFAOYSA-N
MW510.10 g/mol
LogP5.00
Rot. Bonds8

About N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfinylphenyl)ethyl]pyridine-3-carboxamide

N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfinylphenyl)ethyl]pyridine-3-carboxamide (PubChem CID 143705788) has the molecular formula C28H32ClN3O2S and a molecular weight of 510.10 g/mol. Its IUPAC name is N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfinylphenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfinylphenyl)ethyl]pyridine-3-carboxamide
PubChem CID143705788
Molecular FormulaC28H32ClN3O2S
Molecular Weight510.10 g/mol
Exact Mass509.19
IUPAC NameN-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfinylphenyl)ethyl]pyridine-3-carboxamide
SMILESCS(=O)c1cccc(CCN(C(=O)c2cccnc2)C2CCC(CN)(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C28H32ClN3O2S/c1-35(34)26-9-2-5-21(17-26)12-16-32(27(33)22-6-4-15-31-19-22)25-10-13-28(20-30,14-11-25)23-7-3-8-24(29)18-23/h2-9,15,17-19,25H,10-14,16,20,30H2,1H3
InChIKeyRRXRLPXVQVFBGZ-UHFFFAOYSA-N
XLogP5.00
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.10
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(1R,5S)-8-benzyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-en-2-yl]methyl]pyridine-3-carboxamide
CID 46904740
6-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide
CID 134801884
6-chloro-N-[2-[[3-(4-methylsulfanylphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide
CID 134803352
6-chloro-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]pyridine-3-carboxamide
CID 10195951
2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide
CID 11591379
2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(4-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide
CID 11605699
2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide
CID 11677692
2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]pyridine-3-carboxamide
CID 11698730
6-[(4-Chlorophenylsulfonyl)(2,5-difluorophenyl)methyl]-N-(4-methylcyclohexyl)nicotinamide
CID 23114700
3-(4-chloro-3-fluorophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide
CID 58188379
N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)butyl]pyridine-3-carboxamide
CID 59750830
[4-(4-Chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 59750901

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfinylphenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfinylphenyl)ethyl]pyridine-3-carboxamide (CID 143705788) is N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfinylphenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfinylphenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfinylphenyl)ethyl]pyridine-3-carboxamide is CS(=O)c1cccc(CCN(C(=O)c2cccnc2)C2CCC(CN)(c3cccc(Cl)c3)CC2)c1.
What is the InChIKey of N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfinylphenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is RRXRLPXVQVFBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O2S/c1-35(34)26-9-2-5-21(17-26)12-16-32(27(33)22-6-4-15-31-19-22)25-10-13-28(20-30,14-11-25)23-7-3-8-24(29)18-23/h2-9,15,17-19,25H,10-14,16,20,30H2,1H3.
What are the key properties of N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfinylphenyl)ethyl]pyridine-3-carboxamide?
N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfinylphenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 510.10 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfinylphenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 143705788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).