7-chloro-6-[[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

C24H21ClF3NO2S2 — CID 66706832

IUPAC7-chloro-6-[[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESO=S(=O)(c1ccc(CSc2c(Cl)ccc3c2CCNCC3)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H21ClF3NO2S2/c25-22-10-3-17-11-13-29-14-12-21(17)23(22)32-15-16-1-6-19(7-2-16)33(30,31)20-8-4-18(5-9-20)24(26,27)28/h1-10,29H,11-15H2
InChIKeyAKQDXJICFAHCHE-UHFFFAOYSA-N
MW512.02 g/mol
LogP6.17
Rot. Bonds5

About 7-chloro-6-[[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

7-chloro-6-[[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 66706832) has the molecular formula C24H21ClF3NO2S2 and a molecular weight of 512.02 g/mol. Its IUPAC name is 7-chloro-6-[[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-chloro-6-[[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID66706832
Molecular FormulaC24H21ClF3NO2S2
Molecular Weight512.02 g/mol
Exact Mass511.07
IUPAC Name7-chloro-6-[[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESO=S(=O)(c1ccc(CSc2c(Cl)ccc3c2CCNCC3)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H21ClF3NO2S2/c25-22-10-3-17-11-13-29-14-12-21(17)23(22)32-15-16-1-6-19(7-2-16)33(30,31)20-8-4-18(5-9-20)24(26,27)28/h1-10,29H,11-15H2
InChIKeyAKQDXJICFAHCHE-UHFFFAOYSA-N
XLogP6.17
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.02
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-chloro-6-[[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 66706832) is 7-chloro-6-[[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-chloro-6-[[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-chloro-6-[[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine is O=S(=O)(c1ccc(CSc2c(Cl)ccc3c2CCNCC3)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 7-chloro-6-[[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is AKQDXJICFAHCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3NO2S2/c25-22-10-3-17-11-13-29-14-12-21(17)23(22)32-15-16-1-6-19(7-2-16)33(30,31)20-8-4-18(5-9-20)24(26,27)28/h1-10,29H,11-15H2.
What are the key properties of 7-chloro-6-[[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-chloro-6-[[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 512.02 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 66706832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).