N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide

C20H15NO3S3 — CID 2133813

IUPACN-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1cc(Sc2ccccc2)c(O)c2ccccc12)c1cccs1
InChIInChI=1S/C20H15NO3S3/c22-20-16-10-5-4-9-15(16)17(21-27(23,24)19-11-6-12-25-19)13-18(20)26-14-7-2-1-3-8-14/h1-13,21-22H
InChIKeyANWROCYWIBTMKJ-UHFFFAOYSA-N
MW413.55 g/mol
LogP5.56
Rot. Bonds5

About N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide

N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide (PubChem CID 2133813) has the molecular formula C20H15NO3S3 and a molecular weight of 413.55 g/mol. Its IUPAC name is N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide
PubChem CID2133813
Molecular FormulaC20H15NO3S3
Molecular Weight413.55 g/mol
Exact Mass413.02
IUPAC NameN-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1cc(Sc2ccccc2)c(O)c2ccccc12)c1cccs1
InChIInChI=1S/C20H15NO3S3/c22-20-16-10-5-4-9-15(16)17(21-27(23,24)19-11-6-12-25-19)13-18(20)26-14-7-2-1-3-8-14/h1-13,21-22H
InChIKeyANWROCYWIBTMKJ-UHFFFAOYSA-N
XLogP5.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.55
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Umi-77
CID 992586
2-{[1-Hydroxy-4-(thiophene-2-sulfonamido)naphthalen-2-yl]sulfanyl}acetic acid
CID 1582605
N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]thiophene-2-sulfonamide
CID 1079383
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
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
[(4-{[(4-Chlorophenyl)sulfonyl]amino}-1-hydroxy-2-naphthyl)thio]acetic acid
CID 1309516
4-((3-(Carboxymethylsulfanyl)-4-hydroxy-1-naphthyl)sulfamoyl)benzoic acid
CID 1652812
2-[1-Hydroxy-4-[(3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 2939678
2-[1-Hydroxy-4-[(2,4,5-trimethylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 6710564
2-[1-Hydroxy-4-[(4-methyl-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 22695701

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide?
The IUPAC name of N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide (CID 2133813) is N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide is O=S(=O)(Nc1cc(Sc2ccccc2)c(O)c2ccccc12)c1cccs1.
What is the InChIKey of N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide?
The InChIKey is ANWROCYWIBTMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO3S3/c22-20-16-10-5-4-9-15(16)17(21-27(23,24)19-11-6-12-25-19)13-18(20)26-14-7-2-1-3-8-14/h1-13,21-22H.
What are the key properties of N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide?
N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide has a molecular weight of 413.55 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 2133813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).