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

C31H37NO5S — CID 54688946

IUPAC4-tert-butyl-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
InChIInChI=1S/C31H37NO5S/c1-31(2,3)22-15-17-24(18-16-22)38(35,36)32-23-10-8-9-21(19-23)27(20-13-14-20)28-29(33)25-11-6-4-5-7-12-26(25)37-30(28)34/h8-10,15-20,27,32-33H,4-7,11-14H2,1-3H3
InChIKeyOOAVNTQEOJWXBW-UHFFFAOYSA-N
MW535.71 g/mol
LogP6.64
Rot. Bonds6

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

4-tert-butyl-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide (PubChem CID 54688946) has the molecular formula C31H37NO5S and a molecular weight of 535.71 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
PubChem CID54688946
Molecular FormulaC31H37NO5S
Molecular Weight535.71 g/mol
Exact Mass535.24
IUPAC Name4-tert-butyl-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
InChIInChI=1S/C31H37NO5S/c1-31(2,3)22-15-17-24(18-16-22)38(35,36)32-23-10-8-9-21(19-23)27(20-13-14-20)28-29(33)25-11-6-4-5-7-12-26(25)37-30(28)34/h8-10,15-20,27,32-33H,4-7,11-14H2,1-3H3
InChIKeyOOAVNTQEOJWXBW-UHFFFAOYSA-N
XLogP6.64
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.71
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-tert-butyl-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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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. 35o
CID 54682802
Sulfonamide-Substituted Cyclooctylpyranone deriv. 34g
CID 54682805
N-(3-(Cyclopropyl(4-hydroxy-2-oxo-6-(1-(phenylmethyl)propyl)-2H-pyran-3-yl)methyl)phenyl)-4-cyanobenzenesulfonamide
CID 54682808
Sulfonamide-Substituted Cyclooctylpyranone deriv. 35h
CID 54682809
Sulfonamide-Substituted Cyclooctylpyranone deriv. 33e
CID 54685678

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-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 4-tert-butyl-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide (CID 54688946) is 4-tert-butyl-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 4-tert-butyl-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 4-tert-butyl-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide?
The InChIKey is OOAVNTQEOJWXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO5S/c1-31(2,3)22-15-17-24(18-16-22)38(35,36)32-23-10-8-9-21(19-23)27(20-13-14-20)28-29(33)25-11-6-4-5-7-12-26(25)37-30(28)34/h8-10,15-20,27,32-33H,4-7,11-14H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide?
4-tert-butyl-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 535.71 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-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 54688946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).