methyl 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]-2-methylphenyl]benzoate

C23H22ClNO2S — CID 89289577

IUPACmethyl 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]-2-methylphenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cccc(NSc3cc(C)c(Cl)cc3C)c2C)cc1
InChIInChI=1S/C23H22ClNO2S/c1-14-13-22(15(2)12-20(14)24)28-25-21-7-5-6-19(16(21)3)17-8-10-18(11-9-17)23(26)27-4/h5-13,25H,1-4H3
InChIKeySSDKLYVJKDZPCF-UHFFFAOYSA-N
MW411.95 g/mol
LogP6.84
Rot. Bonds5

About methyl 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]-2-methylphenyl]benzoate

methyl 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]-2-methylphenyl]benzoate (PubChem CID 89289577) has the molecular formula C23H22ClNO2S and a molecular weight of 411.95 g/mol. Its IUPAC name is methyl 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]-2-methylphenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]-2-methylphenyl]benzoate
PubChem CID89289577
Molecular FormulaC23H22ClNO2S
Molecular Weight411.95 g/mol
Exact Mass411.11
IUPAC Namemethyl 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]-2-methylphenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cccc(NSc3cc(C)c(Cl)cc3C)c2C)cc1
InChIInChI=1S/C23H22ClNO2S/c1-14-13-22(15(2)12-20(14)24)28-25-21-7-5-6-19(16(21)3)17-8-10-18(11-9-17)23(26)27-4/h5-13,25H,1-4H3
InChIKeySSDKLYVJKDZPCF-UHFFFAOYSA-N
XLogP6.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.95
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]-2-methylphenyl]benzoate?
The IUPAC name of methyl 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]-2-methylphenyl]benzoate (CID 89289577) is methyl 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]-2-methylphenyl]benzoate.
What is the SMILES notation for methyl 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]-2-methylphenyl]benzoate?
The canonical SMILES for methyl 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]-2-methylphenyl]benzoate is COC(=O)c1ccc(-c2cccc(NSc3cc(C)c(Cl)cc3C)c2C)cc1.
What is the InChIKey of methyl 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]-2-methylphenyl]benzoate?
The InChIKey is SSDKLYVJKDZPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO2S/c1-14-13-22(15(2)12-20(14)24)28-25-21-7-5-6-19(16(21)3)17-8-10-18(11-9-17)23(26)27-4/h5-13,25H,1-4H3.
What are the key properties of methyl 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]-2-methylphenyl]benzoate?
methyl 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]-2-methylphenyl]benzoate has a molecular weight of 411.95 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]-2-methylphenyl]benzoate is sourced from PubChem (CID 89289577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).