1-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-3,5-diphenyl-2,3-dihydroazepine

C35H29NO2S — CID 102237118

IUPAC1-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-3,5-diphenyl-2,3-dihydroazepine
SMILESCc1ccc(S(=O)(=O)N2CC(c3ccccc3)C=C(c3ccccc3)C=C2c2cccc3ccccc23)cc1
InChIInChI=1S/C35H29NO2S/c1-26-19-21-32(22-20-26)39(37,38)36-25-31(28-13-6-3-7-14-28)23-30(27-11-4-2-5-12-27)24-35(36)34-18-10-16-29-15-8-9-17-33(29)34/h2-24,31H,25H2,1H3
InChIKeyZYEHJLKELLOLNP-UHFFFAOYSA-N
MW527.69 g/mol
LogP8.06
Rot. Bonds5

About 1-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-3,5-diphenyl-2,3-dihydroazepine

1-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-3,5-diphenyl-2,3-dihydroazepine (PubChem CID 102237118) has the molecular formula C35H29NO2S and a molecular weight of 527.69 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-3,5-diphenyl-2,3-dihydroazepine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-3,5-diphenyl-2,3-dihydroazepine
PubChem CID102237118
Molecular FormulaC35H29NO2S
Molecular Weight527.69 g/mol
Exact Mass527.19
IUPAC Name1-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-3,5-diphenyl-2,3-dihydroazepine
SMILESCc1ccc(S(=O)(=O)N2CC(c3ccccc3)C=C(c3ccccc3)C=C2c2cccc3ccccc23)cc1
InChIInChI=1S/C35H29NO2S/c1-26-19-21-32(22-20-26)39(37,38)36-25-31(28-13-6-3-7-14-28)23-30(27-11-4-2-5-12-27)24-35(36)34-18-10-16-29-15-8-9-17-33(29)34/h2-24,31H,25H2,1H3
InChIKeyZYEHJLKELLOLNP-UHFFFAOYSA-N
XLogP8.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.69
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-{2-[(Naphthalen-1-ylmethyl)amino]ethyl}benzenesulfonamide
CID 4718107
Naphthalene-2-sulfonic acid (4-{[(naphthalen-2-ylmethyl)-amino]-methyl}-cyclohexylmethyl)-amide
CID 10005032
N-[5-(4-aminobutylamino)pentyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide
CID 10929381
N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide
CID 11027534
4-methyl-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride
CID 45264304
N-[(1S,2S)-2-Amino-1,2-di(naphthalen-1-yl)ethyl]-4-methylbenzene-1-sulfonamide
CID 71311046
N-benzyl-N-[(E)-1-fluoro-2-naphthalen-2-ylethenyl]-4-methylbenzenesulfonamide
CID 101580982
N-benzyl-N-[(Z)-2-fluoro-3-naphthalen-2-ylprop-2-enyl]-4-methylbenzenesulfonamide
CID 122374962
2-(4-Methylphenyl)sulfonyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[e]isoindole
CID 138964194
(2R)-4,5-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,3-dihydropyrrole
CID 154715052
N-benzyl-N-propan-2-ylnaphthalene-2-sulfonamide
CID 735905
N-butyl-N-(3,4-dihydronaphthalen-1-yl)-4-methylbenzenesulfonamide
CID 86039849

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-3,5-diphenyl-2,3-dihydroazepine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-3,5-diphenyl-2,3-dihydroazepine (CID 102237118) is 1-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-3,5-diphenyl-2,3-dihydroazepine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-3,5-diphenyl-2,3-dihydroazepine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-3,5-diphenyl-2,3-dihydroazepine is Cc1ccc(S(=O)(=O)N2CC(c3ccccc3)C=C(c3ccccc3)C=C2c2cccc3ccccc23)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-3,5-diphenyl-2,3-dihydroazepine?
The InChIKey is ZYEHJLKELLOLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29NO2S/c1-26-19-21-32(22-20-26)39(37,38)36-25-31(28-13-6-3-7-14-28)23-30(27-11-4-2-5-12-27)24-35(36)34-18-10-16-29-15-8-9-17-33(29)34/h2-24,31H,25H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-3,5-diphenyl-2,3-dihydroazepine?
1-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-3,5-diphenyl-2,3-dihydroazepine has a molecular weight of 527.69 g/mol, XLogP of 8.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-3,5-diphenyl-2,3-dihydroazepine is sourced from PubChem (CID 102237118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).