N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-2-sulfonamide

C53H52N8O6S2 — CID 91286127

IUPACN-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-2-sulfonamide
SMILESCC(=O)CCc1cccc(CN(Cc2ccc(-c3ncccn3)cc2)S(=O)(=O)c2ccccn2)c1.CC(=O)CCc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C27H26N4O3S.C26H26N4O3S/c1-21(32)9-10-22-6-4-7-24(18-22)20-31(35(33,34)26-8-2-3-15-28-26)19-23-11-13-25(14-12-23)27-29-16-5-17-30-27;1-21(31)8-9-22-5-2-6-24(17-22)20-29(34(32,33)26-7-3-14-27-18-26)19-23-10-12-25(13-11-23)30-16-4-15-28-30/h2-8,11-18H,9-10,19-20H2,1H3;2-7,10-18H,8-9,19-20H2,1H3
InChIKeyOUDHKEVPTQEACO-UHFFFAOYSA-N
MW961.18 g/mol
LogP8.63
Rot. Bonds20

About N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-2-sulfonamide

N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-2-sulfonamide (PubChem CID 91286127) has the molecular formula C53H52N8O6S2 and a molecular weight of 961.18 g/mol. Its IUPAC name is N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-2-sulfonamide
PubChem CID91286127
Molecular FormulaC53H52N8O6S2
Molecular Weight961.18 g/mol
Exact Mass960.35
IUPAC NameN-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-2-sulfonamide
SMILESCC(=O)CCc1cccc(CN(Cc2ccc(-c3ncccn3)cc2)S(=O)(=O)c2ccccn2)c1.CC(=O)CCc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C27H26N4O3S.C26H26N4O3S/c1-21(32)9-10-22-6-4-7-24(18-22)20-31(35(33,34)26-8-2-3-15-28-26)19-23-11-13-25(14-12-23)27-29-16-5-17-30-27;1-21(31)8-9-22-5-2-6-24(17-22)20-29(34(32,33)26-7-3-14-27-18-26)19-23-10-12-25(13-11-23)30-16-4-15-28-30/h2-8,11-18H,9-10,19-20H2,1H3;2-7,10-18H,8-9,19-20H2,1H3
InChIKeyOUDHKEVPTQEACO-UHFFFAOYSA-N
XLogP8.63
TPSA178.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.18
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-2-sulfonamide with MolForge

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Related Compounds

N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-2-sulfonamide
CID 57940837
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
N-[[3-(2-oxopropyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide
CID 91110055
N-[[3-(2-oxopropyl)phenyl]methyl]-N-[(4-pyrazin-2-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(2-oxopropyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide
CID 91254826
N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-2-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(2-oxopropyl)phenyl]methyl]-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pyridine-3-sulfonamide
CID 91570869

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-2-sulfonamide?
The IUPAC name of N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-2-sulfonamide (CID 91286127) is N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-2-sulfonamide.
What is the SMILES notation for N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-2-sulfonamide?
The canonical SMILES for N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-2-sulfonamide is CC(=O)CCc1cccc(CN(Cc2ccc(-c3ncccn3)cc2)S(=O)(=O)c2ccccn2)c1.CC(=O)CCc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1.
What is the InChIKey of N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-2-sulfonamide?
The InChIKey is OUDHKEVPTQEACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S.C26H26N4O3S/c1-21(32)9-10-22-6-4-7-24(18-22)20-31(35(33,34)26-8-2-3-15-28-26)19-23-11-13-25(14-12-23)27-29-16-5-17-30-27;1-21(31)8-9-22-5-2-6-24(17-22)20-29(34(32,33)26-7-3-14-27-18-26)19-23-10-12-25(13-11-23)30-16-4-15-28-30/h2-8,11-18H,9-10,19-20H2,1H3;2-7,10-18H,8-9,19-20H2,1H3.
What are the key properties of N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-2-sulfonamide?
N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-2-sulfonamide has a molecular weight of 961.18 g/mol, XLogP of 8.63, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridine-3-sulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-2-sulfonamide is sourced from PubChem (CID 91286127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).