2-methyl-8-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine

C19H20N2O3S — CID 25056562

IUPAC2-methyl-8-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
SMILESCc1ccc(S(=O)(=O)n2ccc3c4c(ccc32)OCCN(C)C4)cc1
InChIInChI=1S/C19H20N2O3S/c1-14-3-5-15(6-4-14)25(22,23)21-10-9-16-17-13-20(2)11-12-24-19(17)8-7-18(16)21/h3-10H,11-13H2,1-2H3
InChIKeyIBDCMDHTKXNATL-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.01
Rot. Bonds2

About 2-methyl-8-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine

2-methyl-8-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine (PubChem CID 25056562) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-methyl-8-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine.

Molecular Properties

Compound Name2-methyl-8-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
PubChem CID25056562
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name2-methyl-8-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
SMILESCc1ccc(S(=O)(=O)n2ccc3c4c(ccc32)OCCN(C)C4)cc1
InChIInChI=1S/C19H20N2O3S/c1-14-3-5-15(6-4-14)25(22,23)21-10-9-16-17-13-20(2)11-12-24-19(17)8-7-18(16)21/h3-10H,11-13H2,1-2H3
InChIKeyIBDCMDHTKXNATL-UHFFFAOYSA-N
XLogP3.01
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-(3,4-dichlorophenyl)sulfonyl-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
CID 25056039
8-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
CID 25056300
2-methyl-8-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride
CID 90713011
8-(benzenesulfonyl)-6-methoxy-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
CID 25057340
2-methyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride
CID 90906699
6-(4-chloroindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 141293458
1-(4-methylphenyl)sulfonylindole-4-carbaldehyde
CID 13115093
(NE)-N-[[1-(4-methylphenyl)sulfonylindol-4-yl]methylidene]hydroxylamine
CID 89415724
8-(2-methoxy-4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
CID 25057591
3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxolan-2-one
CID 102495136
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
methyl 1-(4-methylphenyl)sulfonylindole-4-carboxylate
CID 10947463

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine?
The IUPAC name of 2-methyl-8-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine (CID 25056562) is 2-methyl-8-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine.
What is the SMILES notation for 2-methyl-8-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine?
The canonical SMILES for 2-methyl-8-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine is Cc1ccc(S(=O)(=O)n2ccc3c4c(ccc32)OCCN(C)C4)cc1.
What is the InChIKey of 2-methyl-8-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine?
The InChIKey is IBDCMDHTKXNATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-14-3-5-15(6-4-14)25(22,23)21-10-9-16-17-13-20(2)11-12-24-19(17)8-7-18(16)21/h3-10H,11-13H2,1-2H3.
What are the key properties of 2-methyl-8-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine?
2-methyl-8-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine has a molecular weight of 356.45 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine is sourced from PubChem (CID 25056562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).