N-[3-[cyclopropyl-[4-hydroxy-6-[4-(oxan-4-yl)butyl]-2-oxopyran-3-yl]methyl]phenyl]pyridine-2-sulfonamide

C29H34N2O6S — CID 67697554

IUPACN-[3-[cyclopropyl-[4-hydroxy-6-[4-(oxan-4-yl)butyl]-2-oxopyran-3-yl]methyl]phenyl]pyridine-2-sulfonamide
SMILESO=c1oc(CCCCC2CCOCC2)cc(O)c1C(c1cccc(NS(=O)(=O)c2ccccn2)c1)C1CC1
InChIInChI=1S/C29H34N2O6S/c32-25-19-24(9-2-1-6-20-13-16-36-17-14-20)37-29(33)28(25)27(21-11-12-21)22-7-5-8-23(18-22)31-38(34,35)26-10-3-4-15-30-26/h3-5,7-8,10,15,18-21,27,31-32H,1-2,6,9,11-14,16-17H2
InChIKeyFPFKMNHVHDQYNX-UHFFFAOYSA-N
MW538.67 g/mol
LogP5.22
Rot. Bonds11

About N-[3-[cyclopropyl-[4-hydroxy-6-[4-(oxan-4-yl)butyl]-2-oxopyran-3-yl]methyl]phenyl]pyridine-2-sulfonamide

N-[3-[cyclopropyl-[4-hydroxy-6-[4-(oxan-4-yl)butyl]-2-oxopyran-3-yl]methyl]phenyl]pyridine-2-sulfonamide (PubChem CID 67697554) has the molecular formula C29H34N2O6S and a molecular weight of 538.67 g/mol. Its IUPAC name is N-[3-[cyclopropyl-[4-hydroxy-6-[4-(oxan-4-yl)butyl]-2-oxopyran-3-yl]methyl]phenyl]pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-[4-hydroxy-6-[4-(oxan-4-yl)butyl]-2-oxopyran-3-yl]methyl]phenyl]pyridine-2-sulfonamide
PubChem CID67697554
Molecular FormulaC29H34N2O6S
Molecular Weight538.67 g/mol
Exact Mass538.21
IUPAC NameN-[3-[cyclopropyl-[4-hydroxy-6-[4-(oxan-4-yl)butyl]-2-oxopyran-3-yl]methyl]phenyl]pyridine-2-sulfonamide
SMILESO=c1oc(CCCCC2CCOCC2)cc(O)c1C(c1cccc(NS(=O)(=O)c2ccccn2)c1)C1CC1
InChIInChI=1S/C29H34N2O6S/c32-25-19-24(9-2-1-6-20-13-16-36-17-14-20)37-29(33)28(25)27(21-11-12-21)22-7-5-8-23(18-22)31-38(34,35)26-10-3-4-15-30-26/h3-5,7-8,10,15,18-21,27,31-32H,1-2,6,9,11-14,16-17H2
InChIKeyFPFKMNHVHDQYNX-UHFFFAOYSA-N
XLogP5.22
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-[4-hydroxy-6-[4-(oxan-4-yl)butyl]-2-oxopyran-3-yl]methyl]phenyl]pyridine-2-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-[4-hydroxy-6-[4-(oxan-4-yl)butyl]-2-oxopyran-3-yl]methyl]phenyl]pyridine-2-sulfonamide (CID 67697554) is N-[3-[cyclopropyl-[4-hydroxy-6-[4-(oxan-4-yl)butyl]-2-oxopyran-3-yl]methyl]phenyl]pyridine-2-sulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-[4-hydroxy-6-[4-(oxan-4-yl)butyl]-2-oxopyran-3-yl]methyl]phenyl]pyridine-2-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-[4-hydroxy-6-[4-(oxan-4-yl)butyl]-2-oxopyran-3-yl]methyl]phenyl]pyridine-2-sulfonamide is O=c1oc(CCCCC2CCOCC2)cc(O)c1C(c1cccc(NS(=O)(=O)c2ccccn2)c1)C1CC1.
What is the InChIKey of N-[3-[cyclopropyl-[4-hydroxy-6-[4-(oxan-4-yl)butyl]-2-oxopyran-3-yl]methyl]phenyl]pyridine-2-sulfonamide?
The InChIKey is FPFKMNHVHDQYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O6S/c32-25-19-24(9-2-1-6-20-13-16-36-17-14-20)37-29(33)28(25)27(21-11-12-21)22-7-5-8-23(18-22)31-38(34,35)26-10-3-4-15-30-26/h3-5,7-8,10,15,18-21,27,31-32H,1-2,6,9,11-14,16-17H2.
What are the key properties of N-[3-[cyclopropyl-[4-hydroxy-6-[4-(oxan-4-yl)butyl]-2-oxopyran-3-yl]methyl]phenyl]pyridine-2-sulfonamide?
N-[3-[cyclopropyl-[4-hydroxy-6-[4-(oxan-4-yl)butyl]-2-oxopyran-3-yl]methyl]phenyl]pyridine-2-sulfonamide has a molecular weight of 538.67 g/mol, XLogP of 5.22, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-[4-hydroxy-6-[4-(oxan-4-yl)butyl]-2-oxopyran-3-yl]methyl]phenyl]pyridine-2-sulfonamide is sourced from PubChem (CID 67697554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).