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

C20H14ClNO3S3 — CID 58565677

IUPAC5-chloro-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1cc(Sc2ccccc2)c(O)c2ccccc12)c1ccc(Cl)s1
InChIInChI=1S/C20H14ClNO3S3/c21-18-10-11-19(27-18)28(24,25)22-16-12-17(26-13-6-2-1-3-7-13)20(23)15-9-5-4-8-14(15)16/h1-12,22-23H
InChIKeyDZSQBACCAVOVNQ-UHFFFAOYSA-N
MW447.99 g/mol
LogP6.21
Rot. Bonds5

About 5-chloro-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide

5-chloro-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide (PubChem CID 58565677) has the molecular formula C20H14ClNO3S3 and a molecular weight of 447.99 g/mol. Its IUPAC name is 5-chloro-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide
PubChem CID58565677
Molecular FormulaC20H14ClNO3S3
Molecular Weight447.99 g/mol
Exact Mass446.98
IUPAC Name5-chloro-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1cc(Sc2ccccc2)c(O)c2ccccc12)c1ccc(Cl)s1
InChIInChI=1S/C20H14ClNO3S3/c21-18-10-11-19(27-18)28(24,25)22-16-12-17(26-13-6-2-1-3-7-13)20(23)15-9-5-4-8-14(15)16/h1-12,22-23H
InChIKeyDZSQBACCAVOVNQ-UHFFFAOYSA-N
XLogP6.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.99
LogP ≤ 56.21
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

N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-2,3-dimethylbenzenesulfonamide
CID 58565778
N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)naphthalene-2-sulfonamide
CID 58565599
(E)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)prop-1-ene-1-sulfonamide
CID 143906959
4-chloro-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-3-methylbenzenesulfonamide
CID 25040306
(2E)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methylpenta-2,4-diene-2-sulfonamide
CID 143906947
4-bromo-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 58565705
(3Z)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)penta-1,3-diene-2-sulfonamide
CID 143906913
2-[4-[(5-butan-2-yl-4-chlorothiophen-2-yl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 143924227
5-chloro-N-(4-chloro-2-hydroxyphenyl)thiophene-2-sulfonamide
CID 81434366
2-(2,6-dioxopiperidin-1-yl)-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)ethanesulfonamide
CID 58565680
N-(3-ethylsulfanyl-4-hydroxynaphthalen-1-yl)thiophene-2-sulfonamide
CID 46908186
5-chloro-N-(2-fluoro-4-hydroxyphenyl)thiophene-2-sulfonamide
CID 64786901

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide (CID 58565677) is 5-chloro-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide is O=S(=O)(Nc1cc(Sc2ccccc2)c(O)c2ccccc12)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide?
The InChIKey is DZSQBACCAVOVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNO3S3/c21-18-10-11-19(27-18)28(24,25)22-16-12-17(26-13-6-2-1-3-7-13)20(23)15-9-5-4-8-14(15)16/h1-12,22-23H.
What are the key properties of 5-chloro-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide?
5-chloro-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide has a molecular weight of 447.99 g/mol, XLogP of 6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 58565677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).