N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]pyridine-3-sulfonamide

C30H30N2O5S — CID 54688930

IUPACN-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]pyridine-3-sulfonamide
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cccnc3)c2)C2CC2)c(=O)o1
InChIInChI=1S/C30H30N2O5S/c1-2-21(16-20-8-4-3-5-9-20)27-18-26(33)29(30(34)37-27)28(22-13-14-22)23-10-6-11-24(17-23)32-38(35,36)25-12-7-15-31-19-25/h3-12,15,17-19,21-22,28,32-33H,2,13-14,16H2,1H3
InChIKeyAQMCGYBGJJWMDS-UHFFFAOYSA-N
MW530.65 g/mol
LogP5.82
Rot. Bonds10

About N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]pyridine-3-sulfonamide

N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]pyridine-3-sulfonamide (PubChem CID 54688930) has the molecular formula C30H30N2O5S and a molecular weight of 530.65 g/mol. Its IUPAC name is N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]pyridine-3-sulfonamide
PubChem CID54688930
Molecular FormulaC30H30N2O5S
Molecular Weight530.65 g/mol
Exact Mass530.19
IUPAC NameN-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]pyridine-3-sulfonamide
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cccnc3)c2)C2CC2)c(=O)o1
InChIInChI=1S/C30H30N2O5S/c1-2-21(16-20-8-4-3-5-9-20)27-18-26(33)29(30(34)37-27)28(22-13-14-22)23-10-6-11-24(17-23)32-38(35,36)25-12-7-15-31-19-25/h3-12,15,17-19,21-22,28,32-33H,2,13-14,16H2,1H3
InChIKeyAQMCGYBGJJWMDS-UHFFFAOYSA-N
XLogP5.82
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]pyridine-3-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]pyridine-3-sulfonamide (CID 54688930) is N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]pyridine-3-sulfonamide is CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cccnc3)c2)C2CC2)c(=O)o1.
What is the InChIKey of N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]pyridine-3-sulfonamide?
The InChIKey is AQMCGYBGJJWMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O5S/c1-2-21(16-20-8-4-3-5-9-20)27-18-26(33)29(30(34)37-27)28(22-13-14-22)23-10-6-11-24(17-23)32-38(35,36)25-12-7-15-31-19-25/h3-12,15,17-19,21-22,28,32-33H,2,13-14,16H2,1H3.
What are the key properties of N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]pyridine-3-sulfonamide?
N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]pyridine-3-sulfonamide has a molecular weight of 530.65 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]pyridine-3-sulfonamide is sourced from PubChem (CID 54688930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).