7-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

C23H22ClNO2S — CID 46882712

IUPAC7-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESO=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H22ClNO2S/c24-22-7-3-18(4-8-22)19-5-9-23(10-6-19)28(26,27)16-17-1-2-20-11-13-25-14-12-21(20)15-17/h1-10,15,25H,11-14,16H2
InChIKeyAXDSJPSPYMTGDH-UHFFFAOYSA-N
MW411.95 g/mol
LogP4.67
Rot. Bonds4

About 7-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

7-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 46882712) has the molecular formula C23H22ClNO2S and a molecular weight of 411.95 g/mol. Its IUPAC name is 7-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID46882712
Molecular FormulaC23H22ClNO2S
Molecular Weight411.95 g/mol
Exact Mass411.11
IUPAC Name7-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESO=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H22ClNO2S/c24-22-7-3-18(4-8-22)19-5-9-23(10-6-19)28(26,27)16-17-1-2-20-11-13-25-14-12-21(20)15-17/h1-10,15,25H,11-14,16H2
InChIKeyAXDSJPSPYMTGDH-UHFFFAOYSA-N
XLogP4.67
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.95
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 46882712) is 7-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine is O=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 7-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is AXDSJPSPYMTGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO2S/c24-22-7-3-18(4-8-22)19-5-9-23(10-6-19)28(26,27)16-17-1-2-20-11-13-25-14-12-21(20)15-17/h1-10,15,25H,11-14,16H2.
What are the key properties of 7-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 411.95 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 46882712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).