(2E)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methylpenta-2,4-diene-2-sulfonamide

C22H21NO3S2 — CID 143906947

IUPAC(2E)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methylpenta-2,4-diene-2-sulfonamide
SMILESC=C(C)/C=C(\C)S(=O)(=O)Nc1cc(Sc2ccccc2)c(O)c2ccccc12
InChIInChI=1S/C22H21NO3S2/c1-15(2)13-16(3)28(25,26)23-20-14-21(27-17-9-5-4-6-10-17)22(24)19-12-8-7-11-18(19)20/h4-14,23-24H,1H2,2-3H3/b16-13+
InChIKeyUZVZMECFECOVJU-DTQAZKPQSA-N
MW411.55 g/mol
LogP5.92
Rot. Bonds6

About (2E)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methylpenta-2,4-diene-2-sulfonamide

(2E)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methylpenta-2,4-diene-2-sulfonamide (PubChem CID 143906947) has the molecular formula C22H21NO3S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is (2E)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methylpenta-2,4-diene-2-sulfonamide.

Molecular Properties

Compound Name(2E)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methylpenta-2,4-diene-2-sulfonamide
PubChem CID143906947
Molecular FormulaC22H21NO3S2
Molecular Weight411.55 g/mol
Exact Mass411.10
IUPAC Name(2E)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methylpenta-2,4-diene-2-sulfonamide
SMILESC=C(C)/C=C(\C)S(=O)(=O)Nc1cc(Sc2ccccc2)c(O)c2ccccc12
InChIInChI=1S/C22H21NO3S2/c1-15(2)13-16(3)28(25,26)23-20-14-21(27-17-9-5-4-6-10-17)22(24)19-12-8-7-11-18(19)20/h4-14,23-24H,1H2,2-3H3/b16-13+
InChIKeyUZVZMECFECOVJU-DTQAZKPQSA-N
XLogP5.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.92
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'}

Analyze (2E)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methylpenta-2,4-diene-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)penta-1,3-diene-2-sulfonamide
CID 143906913
(E)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)prop-1-ene-1-sulfonamide
CID 143906959
(2E)-4-chloro-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)penta-2,4-diene-2-sulfonamide
CID 143906950
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
(2Z)-3-fluoro-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)penta-2,4-diene-2-sulfonamide
CID 143906943
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

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methylpenta-2,4-diene-2-sulfonamide?
The IUPAC name of (2E)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methylpenta-2,4-diene-2-sulfonamide (CID 143906947) is (2E)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methylpenta-2,4-diene-2-sulfonamide.
What is the SMILES notation for (2E)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methylpenta-2,4-diene-2-sulfonamide?
The canonical SMILES for (2E)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methylpenta-2,4-diene-2-sulfonamide is C=C(C)/C=C(\C)S(=O)(=O)Nc1cc(Sc2ccccc2)c(O)c2ccccc12.
What is the InChIKey of (2E)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methylpenta-2,4-diene-2-sulfonamide?
The InChIKey is UZVZMECFECOVJU-DTQAZKPQSA-N. The full InChI is InChI=1S/C22H21NO3S2/c1-15(2)13-16(3)28(25,26)23-20-14-21(27-17-9-5-4-6-10-17)22(24)19-12-8-7-11-18(19)20/h4-14,23-24H,1H2,2-3H3/b16-13+.
What are the key properties of (2E)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methylpenta-2,4-diene-2-sulfonamide?
(2E)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methylpenta-2,4-diene-2-sulfonamide has a molecular weight of 411.55 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methylpenta-2,4-diene-2-sulfonamide is sourced from PubChem (CID 143906947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).