5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine

C24H25NO3S — CID 50916592

IUPAC5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine
SMILESCOc1ccc(C2CCN(S(=O)(=O)c3ccc(C)cc3)Cc3ccccc32)cc1
InChIInChI=1S/C24H25NO3S/c1-18-7-13-22(14-8-18)29(26,27)25-16-15-24(19-9-11-21(28-2)12-10-19)23-6-4-3-5-20(23)17-25/h3-14,24H,15-17H2,1-2H3
InChIKeyFPNSFXOCMQCEQO-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.73
Rot. Bonds4

About 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine

5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 50916592) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID50916592
Molecular FormulaC24H25NO3S
Molecular Weight407.54 g/mol
Exact Mass407.16
IUPAC Name5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine
SMILESCOc1ccc(C2CCN(S(=O)(=O)c3ccc(C)cc3)Cc3ccccc32)cc1
InChIInChI=1S/C24H25NO3S/c1-18-7-13-22(14-8-18)29(26,27)25-16-15-24(19-9-11-21(28-2)12-10-19)23-6-4-3-5-20(23)17-25/h3-14,24H,15-17H2,1-2H3
InChIKeyFPNSFXOCMQCEQO-UHFFFAOYSA-N
XLogP4.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 57482552
5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-6-methylsulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole
CID 102365958
5-[1-(benzenesulfonyl)indol-3-yl]-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine
CID 50916769
(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
CID 102182418
4-(2-chlorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 171678470
4-(4-methoxyphenyl)sulfonyl-1-[4-(4-methylphenyl)phenyl]sulfonylpiperidine
CID 90592085
4-[2-(4-methoxyphenyl)ethynyl]-1-(4-methylphenyl)sulfonylpiperidine
CID 162402019
(1R)-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene
CID 132584955
(4R)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 132567914
4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4H-quinoline
CID 135020537
(2S,5S)-2-(4-methoxyphenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 162407870
5-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole
CID 102134771

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine (CID 50916592) is 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine is COc1ccc(C2CCN(S(=O)(=O)c3ccc(C)cc3)Cc3ccccc32)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is FPNSFXOCMQCEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3S/c1-18-7-13-22(14-8-18)29(26,27)25-16-15-24(19-9-11-21(28-2)12-10-19)23-6-4-3-5-20(23)17-25/h3-14,24H,15-17H2,1-2H3.
What are the key properties of 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine?
5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 407.54 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 50916592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).