1-(2,4-dichlorophenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine

C18H17Cl2NO2S — CID 25193009

IUPAC1-(2,4-dichlorophenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine
SMILESO=S(=O)(c1ccc(Cl)cc1Cl)N1CCC=C(c2ccccc2)CC1
InChIInChI=1S/C18H17Cl2NO2S/c19-16-8-9-18(17(20)13-16)24(22,23)21-11-4-7-15(10-12-21)14-5-2-1-3-6-14/h1-3,5-9,13H,4,10-12H2
InChIKeyRWTILBWJCNPBSR-UHFFFAOYSA-N
MW382.31 g/mol
LogP4.86
Rot. Bonds3

About 1-(2,4-dichlorophenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine

1-(2,4-dichlorophenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine (PubChem CID 25193009) has the molecular formula C18H17Cl2NO2S and a molecular weight of 382.31 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine
PubChem CID25193009
Molecular FormulaC18H17Cl2NO2S
Molecular Weight382.31 g/mol
Exact Mass381.04
IUPAC Name1-(2,4-dichlorophenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine
SMILESO=S(=O)(c1ccc(Cl)cc1Cl)N1CCC=C(c2ccccc2)CC1
InChIInChI=1S/C18H17Cl2NO2S/c19-16-8-9-18(17(20)13-16)24(22,23)21-11-4-7-15(10-12-21)14-5-2-1-3-6-14/h1-3,5-9,13H,4,10-12H2
InChIKeyRWTILBWJCNPBSR-UHFFFAOYSA-N
XLogP4.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine?
The IUPAC name of 1-(2,4-dichlorophenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine (CID 25193009) is 1-(2,4-dichlorophenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 1-(2,4-dichlorophenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 1-(2,4-dichlorophenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine is O=S(=O)(c1ccc(Cl)cc1Cl)N1CCC=C(c2ccccc2)CC1.
What is the InChIKey of 1-(2,4-dichlorophenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine?
The InChIKey is RWTILBWJCNPBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO2S/c19-16-8-9-18(17(20)13-16)24(22,23)21-11-4-7-15(10-12-21)14-5-2-1-3-6-14/h1-3,5-9,13H,4,10-12H2.
What are the key properties of 1-(2,4-dichlorophenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine?
1-(2,4-dichlorophenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine has a molecular weight of 382.31 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 25193009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).