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

C27H28ClNO5S — CID 54685682

IUPAC2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
SMILESO=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3ccccc3Cl)c1)C1CC1)CCCCCC2
InChIInChI=1S/C27H28ClNO5S/c28-21-11-5-6-13-23(21)35(32,33)29-19-9-7-8-18(16-19)24(17-14-15-17)25-26(30)20-10-3-1-2-4-12-22(20)34-27(25)31/h5-9,11,13,16-17,24,29-30H,1-4,10,12,14-15H2
InChIKeyJZJPOQONVNPNCS-UHFFFAOYSA-N
MW514.04 g/mol
LogP6.00
Rot. Bonds6

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

2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide (PubChem CID 54685682) has the molecular formula C27H28ClNO5S and a molecular weight of 514.04 g/mol. Its IUPAC name is 2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
PubChem CID54685682
Molecular FormulaC27H28ClNO5S
Molecular Weight514.04 g/mol
Exact Mass513.14
IUPAC Name2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
SMILESO=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3ccccc3Cl)c1)C1CC1)CCCCCC2
InChIInChI=1S/C27H28ClNO5S/c28-21-11-5-6-13-23(21)35(32,33)29-19-9-7-8-18(16-19)24(17-14-15-17)25-26(30)20-10-3-1-2-4-12-22(20)34-27(25)31/h5-9,11,13,16-17,24,29-30H,1-4,10,12,14-15H2
InChIKeyJZJPOQONVNPNCS-UHFFFAOYSA-N
XLogP6.00
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.04
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

Pnu 103017
CID 54692909
N-(3-Cyclopropyl(5,6,7,8,9,10-Hexahydro-2-Oxo-2h-Cycloocta(B)Pyran-3-Yl)Methyl)Phenylbenzensulfonamide
CID 54687250
Pnu 103265
CID 54688879
Sulfonamide-Substituted Cyclooctylpyranone deriv. 34i
CID 54688943
4-Cyano-N-[3-[1-(5,6,7,8,9,10-hexahydro-4-hydroxy-2-oxo-2H-cycloocta[b]pyran-3-yl)propyl]phenyl]benzenesulfonamide
CID 54688978
N-{3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-3-yl})methyl]phenyl}-3-methylbenzene-1-sulfonamide
CID 54682799
4-chloro-N-[3-(1-{4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-3-yl}propyl)phenyl]benzene-1-sulfonamide
CID 54682801
Sulfonamide-Substituted Cyclooctylpyranone deriv. 34g
CID 54682805
Sulfonamide-Substituted Cyclooctylpyranone deriv. 35h
CID 54682809
Sulfonamide-Substituted Cyclooctylpyranone deriv. 33e
CID 54685678
Sulfonamide-Substituted Cyclooctylpyranone deriv. 45b
CID 54685679
Sulfonamide-Substituted Cyclooctylpyranone deriv. 45d
CID 54685680

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide (CID 54685682) is 2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide is O=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3ccccc3Cl)c1)C1CC1)CCCCCC2.
What is the InChIKey of 2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide?
The InChIKey is JZJPOQONVNPNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO5S/c28-21-11-5-6-13-23(21)35(32,33)29-19-9-7-8-18(16-19)24(17-14-15-17)25-26(30)20-10-3-1-2-4-12-22(20)34-27(25)31/h5-9,11,13,16-17,24,29-30H,1-4,10,12,14-15H2.
What are the key properties of 2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide?
2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide has a molecular weight of 514.04 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 54685682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).