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

C25H27NO5S2 — CID 122674304

IUPAC3-cyclohexyloxy-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide
SMILESC=C(O)CSc1cc(NS(=O)(=O)c2cccc(OC3CCCCC3)c2)c2ccccc2c1O
InChIInChI=1S/C25H27NO5S2/c1-17(27)16-32-24-15-23(21-12-5-6-13-22(21)25(24)28)26-33(29,30)20-11-7-10-19(14-20)31-18-8-3-2-4-9-18/h5-7,10-15,18,26-28H,1-4,8-9,16H2
InChIKeySLPXAPQSHZUUCL-UHFFFAOYSA-N
MW485.63 g/mol
LogP6.22
Rot. Bonds8

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

3-cyclohexyloxy-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide (PubChem CID 122674304) has the molecular formula C25H27NO5S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 3-cyclohexyloxy-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyclohexyloxy-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide
PubChem CID122674304
Molecular FormulaC25H27NO5S2
Molecular Weight485.63 g/mol
Exact Mass485.13
IUPAC Name3-cyclohexyloxy-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide
SMILESC=C(O)CSc1cc(NS(=O)(=O)c2cccc(OC3CCCCC3)c2)c2ccccc2c1O
InChIInChI=1S/C25H27NO5S2/c1-17(27)16-32-24-15-23(21-12-5-6-13-22(21)25(24)28)26-33(29,30)20-11-7-10-19(14-20)31-18-8-3-2-4-9-18/h5-7,10-15,18,26-28H,1-4,8-9,16H2
InChIKeySLPXAPQSHZUUCL-UHFFFAOYSA-N
XLogP6.22
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

2-[(4-Benzenesulfonamido-1-hydroxynaphthalen-2-yl)sulfanyl]acetic acid
CID 992585
[(4-{[(4-Ethylphenyl)sulfonyl]amino}-1-hydroxy-2-naphthyl)thio]acetic acid
CID 992588
[(4-{[(4-Ethoxyphenyl)sulfonyl]amino}-1-hydroxy-2-naphthyl)sulfanyl]acetic acid
CID 992589
2-((4-((4-(tert-Butyl)phenyl)sulfonamido)-1-hydroxynaphthalen-2-yl)thio)acetic acid
CID 992590
({1-Hydroxy-4-[(2-naphthylsulfonyl)amino]-2-naphthyl}sulfanyl)acetic acid
CID 1184140
[(1-Hydroxy-4-{[(4-methoxyphenyl)sulfonyl]amino}-2-naphthyl)thio]acetic acid
CID 2058961
2-(4-(Biphenyl-4-ylsulfonamido)-1-hydroxynaphthalen-2-ylthio)acetic acid
CID 44609307
2-[1-Hydroxy-4-[(3-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 71549001
2-((1-Hydroxy-4-(4-phenoxyphenylsulfonamido)naphthalen-2-yl)thio)acetic acid
CID 86765310
2-[4-[[4-(4-Fluorophenoxy)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 89493672
2-[4-[[4-(2,4-Difluorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 90656474
N-[4-hydroxy-3-(2H-tetrazol-5-ylmethylsulfanyl)naphthalen-1-yl]-4-phenoxybenzenesulfonamide
CID 90656477

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyloxy-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide?
The IUPAC name of 3-cyclohexyloxy-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide (CID 122674304) is 3-cyclohexyloxy-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-cyclohexyloxy-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide?
The canonical SMILES for 3-cyclohexyloxy-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide is C=C(O)CSc1cc(NS(=O)(=O)c2cccc(OC3CCCCC3)c2)c2ccccc2c1O.
What is the InChIKey of 3-cyclohexyloxy-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide?
The InChIKey is SLPXAPQSHZUUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5S2/c1-17(27)16-32-24-15-23(21-12-5-6-13-22(21)25(24)28)26-33(29,30)20-11-7-10-19(14-20)31-18-8-3-2-4-9-18/h5-7,10-15,18,26-28H,1-4,8-9,16H2.
What are the key properties of 3-cyclohexyloxy-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide?
3-cyclohexyloxy-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide has a molecular weight of 485.63 g/mol, XLogP of 6.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyloxy-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide is sourced from PubChem (CID 122674304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).