N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylthiophene-2-sulfonamide

C25H29NO5S2 — CID 67713088

IUPACN-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylthiophene-2-sulfonamide
SMILESCCCC(c1c(O)c2c(oc1=O)CCCCCC2)N(c1ccccc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C25H29NO5S2/c1-2-11-20(23-24(27)19-14-8-3-4-9-15-21(19)31-25(23)28)26(18-12-6-5-7-13-18)33(29,30)22-16-10-17-32-22/h5-7,10,12-13,16-17,20,27H,2-4,8-9,11,14-15H2,1H3
InChIKeyNSRRZPPJWCBOSB-UHFFFAOYSA-N
MW487.64 g/mol
LogP5.80
Rot. Bonds7

About N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylthiophene-2-sulfonamide

N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylthiophene-2-sulfonamide (PubChem CID 67713088) has the molecular formula C25H29NO5S2 and a molecular weight of 487.64 g/mol. Its IUPAC name is N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylthiophene-2-sulfonamide
PubChem CID67713088
Molecular FormulaC25H29NO5S2
Molecular Weight487.64 g/mol
Exact Mass487.15
IUPAC NameN-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylthiophene-2-sulfonamide
SMILESCCCC(c1c(O)c2c(oc1=O)CCCCCC2)N(c1ccccc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C25H29NO5S2/c1-2-11-20(23-24(27)19-14-8-3-4-9-15-21(19)31-25(23)28)26(18-12-6-5-7-13-18)33(29,30)22-16-10-17-32-22/h5-7,10,12-13,16-17,20,27H,2-4,8-9,11,14-15H2,1H3
InChIKeyNSRRZPPJWCBOSB-UHFFFAOYSA-N
XLogP5.80
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylthiophene-2-sulfonamide?
The IUPAC name of N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylthiophene-2-sulfonamide (CID 67713088) is N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylthiophene-2-sulfonamide.
What is the SMILES notation for N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylthiophene-2-sulfonamide?
The canonical SMILES for N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylthiophene-2-sulfonamide is CCCC(c1c(O)c2c(oc1=O)CCCCCC2)N(c1ccccc1)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylthiophene-2-sulfonamide?
The InChIKey is NSRRZPPJWCBOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5S2/c1-2-11-20(23-24(27)19-14-8-3-4-9-15-21(19)31-25(23)28)26(18-12-6-5-7-13-18)33(29,30)22-16-10-17-32-22/h5-7,10,12-13,16-17,20,27H,2-4,8-9,11,14-15H2,1H3.
What are the key properties of N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylthiophene-2-sulfonamide?
N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylthiophene-2-sulfonamide has a molecular weight of 487.64 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylthiophene-2-sulfonamide is sourced from PubChem (CID 67713088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).