2-chloro-N-(3,5-dichloro-4-naphthalen-2-ylsulfanylphenyl)-4-methylbenzenesulfonamide

C23H16Cl3NO2S2 — CID 59081981

IUPAC2-chloro-N-(3,5-dichloro-4-naphthalen-2-ylsulfanylphenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Cl)c(Sc3ccc4ccccc4c3)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C23H16Cl3NO2S2/c1-14-6-9-22(19(24)10-14)31(28,29)27-17-12-20(25)23(21(26)13-17)30-18-8-7-15-4-2-3-5-16(15)11-18/h2-13,27H,1H3
InChIKeyQRVBEIUNWZEEDV-UHFFFAOYSA-N
MW508.88 g/mol
LogP8.06
Rot. Bonds5

About 2-chloro-N-(3,5-dichloro-4-naphthalen-2-ylsulfanylphenyl)-4-methylbenzenesulfonamide

2-chloro-N-(3,5-dichloro-4-naphthalen-2-ylsulfanylphenyl)-4-methylbenzenesulfonamide (PubChem CID 59081981) has the molecular formula C23H16Cl3NO2S2 and a molecular weight of 508.88 g/mol. Its IUPAC name is 2-chloro-N-(3,5-dichloro-4-naphthalen-2-ylsulfanylphenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(3,5-dichloro-4-naphthalen-2-ylsulfanylphenyl)-4-methylbenzenesulfonamide
PubChem CID59081981
Molecular FormulaC23H16Cl3NO2S2
Molecular Weight508.88 g/mol
Exact Mass506.97
IUPAC Name2-chloro-N-(3,5-dichloro-4-naphthalen-2-ylsulfanylphenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Cl)c(Sc3ccc4ccccc4c3)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C23H16Cl3NO2S2/c1-14-6-9-22(19(24)10-14)31(28,29)27-17-12-20(25)23(21(26)13-17)30-18-8-7-15-4-2-3-5-16(15)11-18/h2-13,27H,1H3
InChIKeyQRVBEIUNWZEEDV-UHFFFAOYSA-N
XLogP8.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.88
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,5-dichloro-4-naphthalen-2-ylsulfanylphenyl)-4-methylbenzenesulfonamide?
The IUPAC name of 2-chloro-N-(3,5-dichloro-4-naphthalen-2-ylsulfanylphenyl)-4-methylbenzenesulfonamide (CID 59081981) is 2-chloro-N-(3,5-dichloro-4-naphthalen-2-ylsulfanylphenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(3,5-dichloro-4-naphthalen-2-ylsulfanylphenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 2-chloro-N-(3,5-dichloro-4-naphthalen-2-ylsulfanylphenyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(Cl)c(Sc3ccc4ccccc4c3)c(Cl)c2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-(3,5-dichloro-4-naphthalen-2-ylsulfanylphenyl)-4-methylbenzenesulfonamide?
The InChIKey is QRVBEIUNWZEEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl3NO2S2/c1-14-6-9-22(19(24)10-14)31(28,29)27-17-12-20(25)23(21(26)13-17)30-18-8-7-15-4-2-3-5-16(15)11-18/h2-13,27H,1H3.
What are the key properties of 2-chloro-N-(3,5-dichloro-4-naphthalen-2-ylsulfanylphenyl)-4-methylbenzenesulfonamide?
2-chloro-N-(3,5-dichloro-4-naphthalen-2-ylsulfanylphenyl)-4-methylbenzenesulfonamide has a molecular weight of 508.88 g/mol, XLogP of 8.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,5-dichloro-4-naphthalen-2-ylsulfanylphenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 59081981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).