N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-2-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-5-ylphenyl)methyl]pyridine-2-sulfonamide

C55H53N7O6S2 — CID 90978195

IUPACN-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-2-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-5-ylphenyl)methyl]pyridine-2-sulfonamide
SMILESCC(=O)CCc1cccc(CN(Cc2ccc(-c3ccccn3)cc2)S(=O)(=O)c2cccnc2)c1.CC(=O)CCc1cccc(CN(Cc2ccc(-c3cncnc3)cc2)S(=O)(=O)c2ccccn2)c1
InChIInChI=1S/C28H27N3O3S.C27H26N4O3S/c1-22(32)10-11-23-6-4-7-25(18-23)21-31(35(33,34)27-8-5-16-29-19-27)20-24-12-14-26(15-13-24)28-9-2-3-17-30-28;1-21(32)8-9-22-5-4-6-24(15-22)19-31(35(33,34)27-7-2-3-14-30-27)18-23-10-12-25(13-11-23)26-16-28-20-29-17-26/h2-9,12-19H,10-11,20-21H2,1H3;2-7,10-17,20H,8-9,18-19H2,1H3
InChIKeySVQJTCIBFTWNJF-UHFFFAOYSA-N
MW972.21 g/mol
LogP9.51
Rot. Bonds20

About N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-2-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-5-ylphenyl)methyl]pyridine-2-sulfonamide

N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-2-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-5-ylphenyl)methyl]pyridine-2-sulfonamide (PubChem CID 90978195) has the molecular formula C55H53N7O6S2 and a molecular weight of 972.21 g/mol. Its IUPAC name is N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-2-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-5-ylphenyl)methyl]pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-2-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-5-ylphenyl)methyl]pyridine-2-sulfonamide
PubChem CID90978195
Molecular FormulaC55H53N7O6S2
Molecular Weight972.21 g/mol
Exact Mass971.35
IUPAC NameN-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-2-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-5-ylphenyl)methyl]pyridine-2-sulfonamide
SMILESCC(=O)CCc1cccc(CN(Cc2ccc(-c3ccccn3)cc2)S(=O)(=O)c2cccnc2)c1.CC(=O)CCc1cccc(CN(Cc2ccc(-c3cncnc3)cc2)S(=O)(=O)c2ccccn2)c1
InChIInChI=1S/C28H27N3O3S.C27H26N4O3S/c1-22(32)10-11-23-6-4-7-25(18-23)21-31(35(33,34)27-8-5-16-29-19-27)20-24-12-14-26(15-13-24)28-9-2-3-17-30-28;1-21(32)8-9-22-5-4-6-24(15-22)19-31(35(33,34)27-7-2-3-14-30-27)18-23-10-12-25(13-11-23)26-16-28-20-29-17-26/h2-9,12-19H,10-11,20-21H2,1H3;2-7,10-17,20H,8-9,18-19H2,1H3
InChIKeySVQJTCIBFTWNJF-UHFFFAOYSA-N
XLogP9.51
TPSA173.35 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.21
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-2-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-5-ylphenyl)methyl]pyridine-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-2-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-5-ylphenyl)methyl]pyridine-2-sulfonamide?
The IUPAC name of N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-2-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-5-ylphenyl)methyl]pyridine-2-sulfonamide (CID 90978195) is N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-2-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-5-ylphenyl)methyl]pyridine-2-sulfonamide.
What is the SMILES notation for N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-2-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-5-ylphenyl)methyl]pyridine-2-sulfonamide?
The canonical SMILES for N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-2-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-5-ylphenyl)methyl]pyridine-2-sulfonamide is CC(=O)CCc1cccc(CN(Cc2ccc(-c3ccccn3)cc2)S(=O)(=O)c2cccnc2)c1.CC(=O)CCc1cccc(CN(Cc2ccc(-c3cncnc3)cc2)S(=O)(=O)c2ccccn2)c1.
What is the InChIKey of N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-2-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-5-ylphenyl)methyl]pyridine-2-sulfonamide?
The InChIKey is SVQJTCIBFTWNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S.C27H26N4O3S/c1-22(32)10-11-23-6-4-7-25(18-23)21-31(35(33,34)27-8-5-16-29-19-27)20-24-12-14-26(15-13-24)28-9-2-3-17-30-28;1-21(32)8-9-22-5-4-6-24(15-22)19-31(35(33,34)27-7-2-3-14-30-27)18-23-10-12-25(13-11-23)26-16-28-20-29-17-26/h2-9,12-19H,10-11,20-21H2,1H3;2-7,10-17,20H,8-9,18-19H2,1H3.
What are the key properties of N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-2-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-5-ylphenyl)methyl]pyridine-2-sulfonamide?
N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-2-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-5-ylphenyl)methyl]pyridine-2-sulfonamide has a molecular weight of 972.21 g/mol, XLogP of 9.51, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-2-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-5-ylphenyl)methyl]pyridine-2-sulfonamide is sourced from PubChem (CID 90978195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).