N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide

C30H30N2O5S2 — CID 54724870

IUPACN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide
SMILESO=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3ccc(-c4ccccn4)s3)c1)C1CC1)CCCCCC2
InChIInChI=1S/C30H30N2O5S2/c33-29-22-10-3-1-2-4-12-24(22)37-30(34)28(29)27(19-13-14-19)20-8-7-9-21(18-20)32-39(35,36)26-16-15-25(38-26)23-11-5-6-17-31-23/h5-9,11,15-19,27,32-33H,1-4,10,12-14H2
InChIKeyNEPMSHTYELASRH-UHFFFAOYSA-N
MW562.71 g/mol
LogP6.47
Rot. Bonds7

About N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide (PubChem CID 54724870) has the molecular formula C30H30N2O5S2 and a molecular weight of 562.71 g/mol. Its IUPAC name is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide
PubChem CID54724870
Molecular FormulaC30H30N2O5S2
Molecular Weight562.71 g/mol
Exact Mass562.16
IUPAC NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide
SMILESO=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3ccc(-c4ccccn4)s3)c1)C1CC1)CCCCCC2
InChIInChI=1S/C30H30N2O5S2/c33-29-22-10-3-1-2-4-12-24(22)37-30(34)28(29)27(19-13-14-19)20-8-7-9-21(18-20)32-39(35,36)26-16-15-25(38-26)23-11-5-6-17-31-23/h5-9,11,15-19,27,32-33H,1-4,10,12-14H2
InChIKeyNEPMSHTYELASRH-UHFFFAOYSA-N
XLogP6.47
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide (CID 54724870) is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide is O=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3ccc(-c4ccccn4)s3)c1)C1CC1)CCCCCC2.
What is the InChIKey of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide?
The InChIKey is NEPMSHTYELASRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O5S2/c33-29-22-10-3-1-2-4-12-24(22)37-30(34)28(29)27(19-13-14-19)20-8-7-9-21(18-20)32-39(35,36)26-16-15-25(38-26)23-11-5-6-17-31-23/h5-9,11,15-19,27,32-33H,1-4,10,12-14H2.
What are the key properties of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide?
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide has a molecular weight of 562.71 g/mol, XLogP of 6.47, 7 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-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide is sourced from PubChem (CID 54724870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).