2-[3-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine

C32H29NO4S — CID 174525662

IUPAC2-[3-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine
SMILESCOc1ccc(S(=O)(=O)C2C=c3c(ccc4c3=CCc3ccccc3-4)C(C3=CC=CC=CN3)C2)cc1OC
InChIInChI=1S/C32H29NO4S/c1-36-31-16-12-22(20-32(31)37-2)38(34,35)23-18-28-26-13-11-21-8-5-6-9-24(21)25(26)14-15-27(28)29(19-23)30-10-4-3-7-17-33-30/h3-10,12-18,20,23,29,33H,11,19H2,1-2H3
InChIKeyVFLFDCARXJGBKO-UHFFFAOYSA-N
MW523.65 g/mol
LogP4.37
Rot. Bonds5

About 2-[3-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine

2-[3-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine (PubChem CID 174525662) has the molecular formula C32H29NO4S and a molecular weight of 523.65 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine
PubChem CID174525662
Molecular FormulaC32H29NO4S
Molecular Weight523.65 g/mol
Exact Mass523.18
IUPAC Name2-[3-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine
SMILESCOc1ccc(S(=O)(=O)C2C=c3c(ccc4c3=CCc3ccccc3-4)C(C3=CC=CC=CN3)C2)cc1OC
InChIInChI=1S/C32H29NO4S/c1-36-31-16-12-22(20-32(31)37-2)38(34,35)23-18-28-26-13-11-21-8-5-6-9-24(21)25(26)14-15-27(28)29(19-23)30-10-4-3-7-17-33-30/h3-10,12-18,20,23,29,33H,11,19H2,1-2H3
InChIKeyVFLFDCARXJGBKO-UHFFFAOYSA-N
XLogP4.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.65
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(benzenesulfonyl)-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine
CID 175247997
[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 174511533
[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone
CID 174525712
5-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,4,5,6-hexahydrochrysene
CID 174352406
1H-azepine;1,2,3,6-tetrahydrochrysen-1-amine
CID 175248018
(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1086687
3,4-dimethoxy-N-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzenesulfonamide
CID 9301336
N-(2,3-dihydro-1H-inden-1-yl)-3,4-dimethoxybenzenesulfonamide
CID 583390
1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1201987
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 43027644
(4-fluorophenyl)-(1,2,3,6-tetrahydrochrysen-1-yl)methanone
CID 174525414
4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 27852627

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine (CID 174525662) is 2-[3-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine is COc1ccc(S(=O)(=O)C2C=c3c(ccc4c3=CCc3ccccc3-4)C(C3=CC=CC=CN3)C2)cc1OC.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine?
The InChIKey is VFLFDCARXJGBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO4S/c1-36-31-16-12-22(20-32(31)37-2)38(34,35)23-18-28-26-13-11-21-8-5-6-9-24(21)25(26)14-15-27(28)29(19-23)30-10-4-3-7-17-33-30/h3-10,12-18,20,23,29,33H,11,19H2,1-2H3.
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine?
2-[3-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine has a molecular weight of 523.65 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine is sourced from PubChem (CID 174525662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).