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N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylacetamide

C22H18ClF3N2O3S2 — CID 23101443

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylacetamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)cc1
InChIInChI=1S/C22H18ClF3N2O3S2/c1-14-2-9-18(10-3-14)33(30,31)28-16-5-7-17(8-6-16)32-13-21(29)27-20-12-15(22(24,25)26)4-11-19(20)23/h2-12,28H,13H2,1H3,(H,27,29)
InChIKeyNZBLBYULDIWSQI-UHFFFAOYSA-N
MW514.98 g/mol
LogP6.20
Rot. Bonds7

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylacetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylacetamide (PubChem CID 23101443) has the molecular formula C22H18ClF3N2O3S2 and a molecular weight of 514.98 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylacetamide
PubChem CID23101443
Molecular FormulaC22H18ClF3N2O3S2
Molecular Weight514.98 g/mol
Exact Mass514.04
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylacetamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)cc1
InChIInChI=1S/C22H18ClF3N2O3S2/c1-14-2-9-18(10-3-14)33(30,31)28-16-5-7-17(8-6-16)32-13-21(29)27-20-12-15(22(24,25)26)4-11-19(20)23/h2-12,28H,13H2,1H3,(H,27,29)
InChIKeyNZBLBYULDIWSQI-UHFFFAOYSA-N
XLogP6.20
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.98
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylacetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylacetamide (CID 23101443) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylacetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylacetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylacetamide is Cc1ccc(S(=O)(=O)Nc2ccc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)cc1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylacetamide?
The InChIKey is NZBLBYULDIWSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O3S2/c1-14-2-9-18(10-3-14)33(30,31)28-16-5-7-17(8-6-16)32-13-21(29)27-20-12-15(22(24,25)26)4-11-19(20)23/h2-12,28H,13H2,1H3,(H,27,29).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylacetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylacetamide has a molecular weight of 514.98 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylacetamide is sourced from PubChem (CID 23101443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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