6-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[3,4-c]pyrrole

C16H17NO3S — CID 102350499

IUPAC6-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[3,4-c]pyrrole
SMILESCC1=CC=C2CN(S(=O)(=O)c3ccc(C)cc3)CC2=CO1
InChIInChI=1S/C16H17NO3S/c1-12-3-7-16(8-4-12)21(18,19)17-9-14-6-5-13(2)20-11-15(14)10-17/h3-8,11H,9-10H2,1-2H3
InChIKeyPGPOPHIKWUHRKC-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.74
Rot. Bonds2

About 6-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[3,4-c]pyrrole

6-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[3,4-c]pyrrole (PubChem CID 102350499) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 6-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[3,4-c]pyrrole.

Molecular Properties

Compound Name6-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[3,4-c]pyrrole
PubChem CID102350499
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name6-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[3,4-c]pyrrole
SMILESCC1=CC=C2CN(S(=O)(=O)c3ccc(C)cc3)CC2=CO1
InChIInChI=1S/C16H17NO3S/c1-12-3-7-16(8-4-12)21(18,19)17-9-14-6-5-13(2)20-11-15(14)10-17/h3-8,11H,9-10H2,1-2H3
InChIKeyPGPOPHIKWUHRKC-UHFFFAOYSA-N
XLogP2.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[3,4-c]pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-4-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102578903
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene
CID 134866059
(1S,2R,10S,11R)-6-(4-methylphenyl)sulfonyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-3,8-diene
CID 11221529
10,23,28,34-tetrakis-(4-methylphenyl)sulfonyl-10,23,28,34-tetrazaheptacyclo[17.7.3.36,14.13,25.14,8.112,16.117,21]hexatriaconta-1,3(30),4(36),5,7,12,14,16(32),17(31),18,20,25-dodecaene
CID 100934368
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 86224949
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
5-(4-methylphenyl)sulfonyl-1,3-diphenyl-4,6-dihydrofuro[3,4-c]pyrrole
CID 132990624
(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 73050935

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[3,4-c]pyrrole?
The IUPAC name of 6-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[3,4-c]pyrrole (CID 102350499) is 6-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[3,4-c]pyrrole.
What is the SMILES notation for 6-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[3,4-c]pyrrole?
The canonical SMILES for 6-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[3,4-c]pyrrole is CC1=CC=C2CN(S(=O)(=O)c3ccc(C)cc3)CC2=CO1.
What is the InChIKey of 6-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[3,4-c]pyrrole?
The InChIKey is PGPOPHIKWUHRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-12-3-7-16(8-4-12)21(18,19)17-9-14-6-5-13(2)20-11-15(14)10-17/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 6-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[3,4-c]pyrrole?
6-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[3,4-c]pyrrole has a molecular weight of 303.38 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[3,4-c]pyrrole is sourced from PubChem (CID 102350499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).