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

C25H25Cl2NO5S2 — CID 54724845

IUPAC2,5-dichloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]thiophene-3-sulfonamide
SMILESO=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3cc(Cl)sc3Cl)c1)C1CC1)CCCCCC2
InChIInChI=1S/C25H25Cl2NO5S2/c26-20-13-19(24(27)34-20)35(31,32)28-16-7-5-6-15(12-16)21(14-10-11-14)22-23(29)17-8-3-1-2-4-9-18(17)33-25(22)30/h5-7,12-14,21,28-29H,1-4,8-11H2
InChIKeyMARSRHAAAHAPES-UHFFFAOYSA-N
MW554.52 g/mol
LogP6.72
Rot. Bonds6

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

2,5-dichloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]thiophene-3-sulfonamide (PubChem CID 54724845) has the molecular formula C25H25Cl2NO5S2 and a molecular weight of 554.52 g/mol. Its IUPAC name is 2,5-dichloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]thiophene-3-sulfonamide
PubChem CID54724845
Molecular FormulaC25H25Cl2NO5S2
Molecular Weight554.52 g/mol
Exact Mass553.06
IUPAC Name2,5-dichloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]thiophene-3-sulfonamide
SMILESO=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3cc(Cl)sc3Cl)c1)C1CC1)CCCCCC2
InChIInChI=1S/C25H25Cl2NO5S2/c26-20-13-19(24(27)34-20)35(31,32)28-16-7-5-6-15(12-16)21(14-10-11-14)22-23(29)17-8-3-1-2-4-9-18(17)33-25(22)30/h5-7,12-14,21,28-29H,1-4,8-11H2
InChIKeyMARSRHAAAHAPES-UHFFFAOYSA-N
XLogP6.72
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.52
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dichloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
CID 54688960
4-bromo-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
CID 54682809
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2,4-difluorobenzenesulfonamide
CID 54688961
4-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
CID 54724864
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide
CID 54688936
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 54724854
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-(dimethylamino)benzenesulfonamide
CID 54688956
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-methoxybenzenesulfonamide
CID 54682802
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-isocyanobenzenesulfonamide
CID 59964664
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
2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
CID 70196632
3-[cyclopropyl-[3-(cyclopropylmethylamino)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
CID 54722216

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]thiophene-3-sulfonamide?
The IUPAC name of 2,5-dichloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]thiophene-3-sulfonamide (CID 54724845) is 2,5-dichloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]thiophene-3-sulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]thiophene-3-sulfonamide?
The canonical SMILES for 2,5-dichloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]thiophene-3-sulfonamide is O=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3cc(Cl)sc3Cl)c1)C1CC1)CCCCCC2.
What is the InChIKey of 2,5-dichloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]thiophene-3-sulfonamide?
The InChIKey is MARSRHAAAHAPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2NO5S2/c26-20-13-19(24(27)34-20)35(31,32)28-16-7-5-6-15(12-16)21(14-10-11-14)22-23(29)17-8-3-1-2-4-9-18(17)33-25(22)30/h5-7,12-14,21,28-29H,1-4,8-11H2.
What are the key properties of 2,5-dichloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]thiophene-3-sulfonamide?
2,5-dichloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]thiophene-3-sulfonamide has a molecular weight of 554.52 g/mol, XLogP of 6.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]thiophene-3-sulfonamide is sourced from PubChem (CID 54724845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).