N-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorophenyl]-2,4-dichlorobenzenesulfonamide

C19H11Cl3N2O3S2 — CID 10184649

IUPACN-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorophenyl]-2,4-dichlorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Sc2nc3ccccc3o2)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H11Cl3N2O3S2/c20-11-5-8-18(14(22)9-11)29(25,26)24-12-6-7-17(13(21)10-12)28-19-23-15-3-1-2-4-16(15)27-19/h1-10,24H
InChIKeyFSMCKVIZIFJVML-UHFFFAOYSA-N
MW485.80 g/mol
LogP6.74
Rot. Bonds5

About N-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorophenyl]-2,4-dichlorobenzenesulfonamide

N-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorophenyl]-2,4-dichlorobenzenesulfonamide (PubChem CID 10184649) has the molecular formula C19H11Cl3N2O3S2 and a molecular weight of 485.80 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorophenyl]-2,4-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorophenyl]-2,4-dichlorobenzenesulfonamide
PubChem CID10184649
Molecular FormulaC19H11Cl3N2O3S2
Molecular Weight485.80 g/mol
Exact Mass483.93
IUPAC NameN-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorophenyl]-2,4-dichlorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Sc2nc3ccccc3o2)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H11Cl3N2O3S2/c20-11-5-8-18(14(22)9-11)29(25,26)24-12-6-7-17(13(21)10-12)28-19-23-15-3-1-2-4-16(15)27-19/h1-10,24H
InChIKeyFSMCKVIZIFJVML-UHFFFAOYSA-N
XLogP6.74
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.80
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorobenzenesulfonamide
CID 23501102
2,4-dichloro-N-(2-methyl-1,3-benzoxazol-5-yl)benzenesulfonamide
CID 69227449
2,4-dichloro-N-[2-[(2,4-dichlorophenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 70137943
2,4-dichloro-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 69228032
4-chloro-N-(3-chloro-4-fluorophenyl)-2-fluorobenzenesulfonamide
CID 4849983
N-(3-benzoylphenyl)-2,4-dichlorobenzenesulfonamide
CID 90665331
N-(1,3-benzodioxol-5-yl)-2,4-dichlorobenzenesulfonamide
CID 3716276
[2-(1,3-benzoxazol-2-ylsulfanyl)-6-chlorophenyl]methanamine
CID 55079140
N-(1,3-benzothiazol-6-yl)-2,4-dichlorobenzenesulfonamide
CID 59823085
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2,4-dichlorophenyl)methylideneamino]acetamide
CID 1388822
2,4-dichloro-N-[4-(4,5-dichloroimidazol-1-yl)phenyl]benzenesulfonamide
CID 3851178
N-[4-[amino-(4,6-dimethylpyrimidin-2-yl)methyl]phenyl]-2,4-dichlorobenzenesulfonamide
CID 69225495

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorophenyl]-2,4-dichlorobenzenesulfonamide?
The IUPAC name of N-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorophenyl]-2,4-dichlorobenzenesulfonamide (CID 10184649) is N-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorophenyl]-2,4-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorophenyl]-2,4-dichlorobenzenesulfonamide?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorophenyl]-2,4-dichlorobenzenesulfonamide is O=S(=O)(Nc1ccc(Sc2nc3ccccc3o2)c(Cl)c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorophenyl]-2,4-dichlorobenzenesulfonamide?
The InChIKey is FSMCKVIZIFJVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl3N2O3S2/c20-11-5-8-18(14(22)9-11)29(25,26)24-12-6-7-17(13(21)10-12)28-19-23-15-3-1-2-4-16(15)27-19/h1-10,24H.
What are the key properties of N-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorophenyl]-2,4-dichlorobenzenesulfonamide?
N-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorophenyl]-2,4-dichlorobenzenesulfonamide has a molecular weight of 485.80 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorophenyl]-2,4-dichlorobenzenesulfonamide is sourced from PubChem (CID 10184649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).