N-(2-methylsulfanylphenyl)-4-(4-pyrimidin-5-ylphenyl)sulfonylpiperidine-1-carboxamide

C23H24N4O3S2 — CID 24731073

IUPACN-(2-methylsulfanylphenyl)-4-(4-pyrimidin-5-ylphenyl)sulfonylpiperidine-1-carboxamide
SMILESCSc1ccccc1NC(=O)N1CCC(S(=O)(=O)c2ccc(-c3cncnc3)cc2)CC1
InChIInChI=1S/C23H24N4O3S2/c1-31-22-5-3-2-4-21(22)26-23(28)27-12-10-20(11-13-27)32(29,30)19-8-6-17(7-9-19)18-14-24-16-25-15-18/h2-9,14-16,20H,10-13H2,1H3,(H,26,28)
InChIKeyGVEQQZCGNRTDAH-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.34
Rot. Bonds5

About N-(2-methylsulfanylphenyl)-4-(4-pyrimidin-5-ylphenyl)sulfonylpiperidine-1-carboxamide

N-(2-methylsulfanylphenyl)-4-(4-pyrimidin-5-ylphenyl)sulfonylpiperidine-1-carboxamide (PubChem CID 24731073) has the molecular formula C23H24N4O3S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is N-(2-methylsulfanylphenyl)-4-(4-pyrimidin-5-ylphenyl)sulfonylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-(2-methylsulfanylphenyl)-4-(4-pyrimidin-5-ylphenyl)sulfonylpiperidine-1-carboxamide
PubChem CID24731073
Molecular FormulaC23H24N4O3S2
Molecular Weight468.60 g/mol
Exact Mass468.13
IUPAC NameN-(2-methylsulfanylphenyl)-4-(4-pyrimidin-5-ylphenyl)sulfonylpiperidine-1-carboxamide
SMILESCSc1ccccc1NC(=O)N1CCC(S(=O)(=O)c2ccc(-c3cncnc3)cc2)CC1
InChIInChI=1S/C23H24N4O3S2/c1-31-22-5-3-2-4-21(22)26-23(28)27-12-10-20(11-13-27)32(29,30)19-8-6-17(7-9-19)18-14-24-16-25-15-18/h2-9,14-16,20H,10-13H2,1H3,(H,26,28)
InChIKeyGVEQQZCGNRTDAH-UHFFFAOYSA-N
XLogP4.34
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-methylphenyl)sulfonyl-N-(2-methylsulfanylphenyl)piperidine-1-carboxamide
CID 24731921
N-(2-cyanophenyl)-4-(4-pyrimidin-5-ylphenyl)sulfonylpiperidine-1-carboxamide
CID 24731076
N-(2-methylsulfanylphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86987118
(3R)-3-(benzenesulfonyl)-N-(2-methylphenyl)pyrrolidine-1-carboxamide
CID 129373851
N-(2,1,3-benzothiadiazol-4-yl)-4-(4-thiophen-3-ylphenyl)sulfonylpiperidine-1-carboxamide
CID 24730834
4-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-1-carboxamide
CID 90589838
4-(benzenesulfonyl)-N-iodopiperidine-1-carboxamide
CID 143541768
ethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate
CID 3351841
4-(3-chlorophenyl)-N-(2-methylsulfanylphenyl)piperazine-1-carboxamide
CID 86987085
N-[2-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carboxamide
CID 115581860
N-(2-methylsulfanylphenyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 24735703
N-(3,4-dichlorophenyl)-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxamide
CID 90589813

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylphenyl)-4-(4-pyrimidin-5-ylphenyl)sulfonylpiperidine-1-carboxamide?
The IUPAC name of N-(2-methylsulfanylphenyl)-4-(4-pyrimidin-5-ylphenyl)sulfonylpiperidine-1-carboxamide (CID 24731073) is N-(2-methylsulfanylphenyl)-4-(4-pyrimidin-5-ylphenyl)sulfonylpiperidine-1-carboxamide.
What is the SMILES notation for N-(2-methylsulfanylphenyl)-4-(4-pyrimidin-5-ylphenyl)sulfonylpiperidine-1-carboxamide?
The canonical SMILES for N-(2-methylsulfanylphenyl)-4-(4-pyrimidin-5-ylphenyl)sulfonylpiperidine-1-carboxamide is CSc1ccccc1NC(=O)N1CCC(S(=O)(=O)c2ccc(-c3cncnc3)cc2)CC1.
What is the InChIKey of N-(2-methylsulfanylphenyl)-4-(4-pyrimidin-5-ylphenyl)sulfonylpiperidine-1-carboxamide?
The InChIKey is GVEQQZCGNRTDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S2/c1-31-22-5-3-2-4-21(22)26-23(28)27-12-10-20(11-13-27)32(29,30)19-8-6-17(7-9-19)18-14-24-16-25-15-18/h2-9,14-16,20H,10-13H2,1H3,(H,26,28).
What are the key properties of N-(2-methylsulfanylphenyl)-4-(4-pyrimidin-5-ylphenyl)sulfonylpiperidine-1-carboxamide?
N-(2-methylsulfanylphenyl)-4-(4-pyrimidin-5-ylphenyl)sulfonylpiperidine-1-carboxamide has a molecular weight of 468.60 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylphenyl)-4-(4-pyrimidin-5-ylphenyl)sulfonylpiperidine-1-carboxamide is sourced from PubChem (CID 24731073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).