(3Z)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)penta-1,3-diene-2-sulfonamide

C21H19NO3S2 — CID 143906913

IUPAC(3Z)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)penta-1,3-diene-2-sulfonamide
SMILESC=C(/C=C\C)S(=O)(=O)Nc1cc(Sc2ccccc2)c(O)c2ccccc12
InChIInChI=1S/C21H19NO3S2/c1-3-9-15(2)27(24,25)22-19-14-20(26-16-10-5-4-6-11-16)21(23)18-13-8-7-12-17(18)19/h3-14,22-23H,2H2,1H3/b9-3-
InChIKeyFRAACFKEGDJROP-OQFOIZHKSA-N
MW397.52 g/mol
LogP5.53
Rot. Bonds6

About (3Z)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)penta-1,3-diene-2-sulfonamide

(3Z)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)penta-1,3-diene-2-sulfonamide (PubChem CID 143906913) has the molecular formula C21H19NO3S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is (3Z)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)penta-1,3-diene-2-sulfonamide.

Molecular Properties

Compound Name(3Z)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)penta-1,3-diene-2-sulfonamide
PubChem CID143906913
Molecular FormulaC21H19NO3S2
Molecular Weight397.52 g/mol
Exact Mass397.08
IUPAC Name(3Z)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)penta-1,3-diene-2-sulfonamide
SMILESC=C(/C=C\C)S(=O)(=O)Nc1cc(Sc2ccccc2)c(O)c2ccccc12
InChIInChI=1S/C21H19NO3S2/c1-3-9-15(2)27(24,25)22-19-14-20(26-16-10-5-4-6-11-16)21(23)18-13-8-7-12-17(18)19/h3-14,22-23H,2H2,1H3/b9-3-
InChIKeyFRAACFKEGDJROP-OQFOIZHKSA-N
XLogP5.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methylpenta-2,4-diene-2-sulfonamide
CID 143906947
(E)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)prop-1-ene-1-sulfonamide
CID 143906959
N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-2,3-dimethylbenzenesulfonamide
CID 58565778
N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)naphthalene-2-sulfonamide
CID 58565599
5-chloro-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide
CID 58565677
2-(2,6-dioxopiperidin-1-yl)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)ethanesulfonamide
CID 58565680
4-bromo-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 58565705
(2E)-4-chloro-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)penta-2,4-diene-2-sulfonamide
CID 143906950
2-phenylsulfanylnaphthalene-1,4-diol
CID 15508792
4-chloro-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-3-methylbenzenesulfonamide
CID 25040306
ethane;4-methyl-2-phenylsulfanylnaphthalen-1-ol
CID 144779161
(2Z)-3-fluoro-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)penta-2,4-diene-2-sulfonamide
CID 143906943

Frequently Asked Questions

What is the IUPAC name of (3Z)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)penta-1,3-diene-2-sulfonamide?
The IUPAC name of (3Z)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)penta-1,3-diene-2-sulfonamide (CID 143906913) is (3Z)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)penta-1,3-diene-2-sulfonamide.
What is the SMILES notation for (3Z)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)penta-1,3-diene-2-sulfonamide?
The canonical SMILES for (3Z)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)penta-1,3-diene-2-sulfonamide is C=C(/C=C\C)S(=O)(=O)Nc1cc(Sc2ccccc2)c(O)c2ccccc12.
What is the InChIKey of (3Z)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)penta-1,3-diene-2-sulfonamide?
The InChIKey is FRAACFKEGDJROP-OQFOIZHKSA-N. The full InChI is InChI=1S/C21H19NO3S2/c1-3-9-15(2)27(24,25)22-19-14-20(26-16-10-5-4-6-11-16)21(23)18-13-8-7-12-17(18)19/h3-14,22-23H,2H2,1H3/b9-3-.
What are the key properties of (3Z)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)penta-1,3-diene-2-sulfonamide?
(3Z)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)penta-1,3-diene-2-sulfonamide has a molecular weight of 397.52 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)penta-1,3-diene-2-sulfonamide is sourced from PubChem (CID 143906913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).