3-cyclopentyl-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide

C24H25NO4S2 — CID 122674317

IUPAC3-cyclopentyl-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide
SMILESC=C(O)CSc1cc(NS(=O)(=O)c2cccc(C3CCCC3)c2)c2ccccc2c1O
InChIInChI=1S/C24H25NO4S2/c1-16(26)15-30-23-14-22(20-11-4-5-12-21(20)24(23)27)25-31(28,29)19-10-6-9-18(13-19)17-7-2-3-8-17/h4-6,9-14,17,25-27H,1-3,7-8,15H2
InChIKeyPWIWTCGTGGRVHJ-UHFFFAOYSA-N
MW455.60 g/mol
LogP6.17
Rot. Bonds7

About 3-cyclopentyl-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide

3-cyclopentyl-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide (PubChem CID 122674317) has the molecular formula C24H25NO4S2 and a molecular weight of 455.60 g/mol. Its IUPAC name is 3-cyclopentyl-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyclopentyl-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide
PubChem CID122674317
Molecular FormulaC24H25NO4S2
Molecular Weight455.60 g/mol
Exact Mass455.12
IUPAC Name3-cyclopentyl-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide
SMILESC=C(O)CSc1cc(NS(=O)(=O)c2cccc(C3CCCC3)c2)c2ccccc2c1O
InChIInChI=1S/C24H25NO4S2/c1-16(26)15-30-23-14-22(20-11-4-5-12-21(20)24(23)27)25-31(28,29)19-10-6-9-18(13-19)17-7-2-3-8-17/h4-6,9-14,17,25-27H,1-3,7-8,15H2
InChIKeyPWIWTCGTGGRVHJ-UHFFFAOYSA-N
XLogP6.17
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide?
The IUPAC name of 3-cyclopentyl-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide (CID 122674317) is 3-cyclopentyl-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-cyclopentyl-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide?
The canonical SMILES for 3-cyclopentyl-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide is C=C(O)CSc1cc(NS(=O)(=O)c2cccc(C3CCCC3)c2)c2ccccc2c1O.
What is the InChIKey of 3-cyclopentyl-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide?
The InChIKey is PWIWTCGTGGRVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S2/c1-16(26)15-30-23-14-22(20-11-4-5-12-21(20)24(23)27)25-31(28,29)19-10-6-9-18(13-19)17-7-2-3-8-17/h4-6,9-14,17,25-27H,1-3,7-8,15H2.
What are the key properties of 3-cyclopentyl-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide?
3-cyclopentyl-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide has a molecular weight of 455.60 g/mol, XLogP of 6.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide is sourced from PubChem (CID 122674317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).