2-phenylsulfanyl-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyridine-3-carboxamide

C23H25N3O3S2 — CID 30377466

IUPAC2-phenylsulfanyl-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyridine-3-carboxamide
SMILESCC(C)NS(=O)(=O)Cc1ccc(CNC(=O)c2cccnc2Sc2ccccc2)cc1
InChIInChI=1S/C23H25N3O3S2/c1-17(2)26-31(28,29)16-19-12-10-18(11-13-19)15-25-22(27)21-9-6-14-24-23(21)30-20-7-4-3-5-8-20/h3-14,17,26H,15-16H2,1-2H3,(H,25,27)
InChIKeyYWIAZQRMGMQIRR-UHFFFAOYSA-N
MW455.61 g/mol
LogP3.99
Rot. Bonds9

About 2-phenylsulfanyl-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyridine-3-carboxamide

2-phenylsulfanyl-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 30377466) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 2-phenylsulfanyl-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-phenylsulfanyl-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyridine-3-carboxamide
PubChem CID30377466
Molecular FormulaC23H25N3O3S2
Molecular Weight455.61 g/mol
Exact Mass455.13
IUPAC Name2-phenylsulfanyl-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyridine-3-carboxamide
SMILESCC(C)NS(=O)(=O)Cc1ccc(CNC(=O)c2cccnc2Sc2ccccc2)cc1
InChIInChI=1S/C23H25N3O3S2/c1-17(2)26-31(28,29)16-19-12-10-18(11-13-19)15-25-22(27)21-9-6-14-24-23(21)30-20-7-4-3-5-8-20/h3-14,17,26H,15-16H2,1-2H3,(H,25,27)
InChIKeyYWIAZQRMGMQIRR-UHFFFAOYSA-N
XLogP3.99
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 55662586
2-phenylsulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyridine-3-carboxamide
CID 18153772
2-(2-phenylethyl)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide
CID 52541663
N-[(3-fluoro-4-methylphenyl)methyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 18153619
N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 55929746
N-(3-hydroxybutyl)-2-phenylsulfanylpyridine-3-carboxamide
CID 111428918
2-methyl-6-phenyl-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyridine-3-carboxamide
CID 36607768
N-(4-hydroxy-2-methylpentyl)-2-phenylsulfanylpyridine-3-carboxamide
CID 111447058
N-(1-hydroxypropan-2-yl)-2-phenylsulfanylpyridine-3-carboxamide
CID 78856709
N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]quinoxaline-2-carboxamide
CID 36607696
N-propan-2-yl-1-[4-[(pyrimidin-2-ylamino)methyl]phenyl]methanesulfonamide
CID 18156175
2-[2-(benzenesulfonyl)propylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 141230980

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 2-phenylsulfanyl-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyridine-3-carboxamide (CID 30377466) is 2-phenylsulfanyl-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-phenylsulfanyl-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-phenylsulfanyl-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyridine-3-carboxamide is CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)c2cccnc2Sc2ccccc2)cc1.
What is the InChIKey of 2-phenylsulfanyl-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is YWIAZQRMGMQIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c1-17(2)26-31(28,29)16-19-12-10-18(11-13-19)15-25-22(27)21-9-6-14-24-23(21)30-20-7-4-3-5-8-20/h3-14,17,26H,15-16H2,1-2H3,(H,25,27).
What are the key properties of 2-phenylsulfanyl-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyridine-3-carboxamide?
2-phenylsulfanyl-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 455.61 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 30377466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).