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

C18H16Cl2N2O3S — CID 25056039

IUPAC8-(3,4-dichlorophenyl)sulfonyl-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
SMILESCN1CCOc2ccc3c(ccn3S(=O)(=O)c3ccc(Cl)c(Cl)c3)c2C1
InChIInChI=1S/C18H16Cl2N2O3S/c1-21-8-9-25-18-5-4-17-13(14(18)11-21)6-7-22(17)26(23,24)12-2-3-15(19)16(20)10-12/h2-7,10H,8-9,11H2,1H3
InChIKeyQKQNAEZMXRLTLU-UHFFFAOYSA-N
MW411.31 g/mol
LogP4.01
Rot. Bonds2

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

8-(3,4-dichlorophenyl)sulfonyl-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine (PubChem CID 25056039) has the molecular formula C18H16Cl2N2O3S and a molecular weight of 411.31 g/mol. Its IUPAC name is 8-(3,4-dichlorophenyl)sulfonyl-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine.

Molecular Properties

Compound Name8-(3,4-dichlorophenyl)sulfonyl-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
PubChem CID25056039
Molecular FormulaC18H16Cl2N2O3S
Molecular Weight411.31 g/mol
Exact Mass410.03
IUPAC Name8-(3,4-dichlorophenyl)sulfonyl-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
SMILESCN1CCOc2ccc3c(ccn3S(=O)(=O)c3ccc(Cl)c(Cl)c3)c2C1
InChIInChI=1S/C18H16Cl2N2O3S/c1-21-8-9-25-18-5-4-17-13(14(18)11-21)6-7-22(17)26(23,24)12-2-3-15(19)16(20)10-12/h2-7,10H,8-9,11H2,1H3
InChIKeyQKQNAEZMXRLTLU-UHFFFAOYSA-N
XLogP4.01
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-8-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
CID 25056562
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
6-(4-chloroindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 141293458
2-methyl-8-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride
CID 90713011
2-methyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride
CID 90906699
8-(benzenesulfonyl)-6-methoxy-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
CID 25057340
1-(3,4-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride
CID 53350706
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-thiazinane 1,1-dioxide
CID 110721464
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole
CID 68603216
3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine
CID 122336539
8-(5-fluoro-2-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
CID 25053961
7-(4-chloroindol-1-yl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 10155466

Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dichlorophenyl)sulfonyl-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine?
The IUPAC name of 8-(3,4-dichlorophenyl)sulfonyl-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine (CID 25056039) is 8-(3,4-dichlorophenyl)sulfonyl-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine.
What is the SMILES notation for 8-(3,4-dichlorophenyl)sulfonyl-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine?
The canonical SMILES for 8-(3,4-dichlorophenyl)sulfonyl-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine is CN1CCOc2ccc3c(ccn3S(=O)(=O)c3ccc(Cl)c(Cl)c3)c2C1.
What is the InChIKey of 8-(3,4-dichlorophenyl)sulfonyl-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine?
The InChIKey is QKQNAEZMXRLTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O3S/c1-21-8-9-25-18-5-4-17-13(14(18)11-21)6-7-22(17)26(23,24)12-2-3-15(19)16(20)10-12/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 8-(3,4-dichlorophenyl)sulfonyl-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine?
8-(3,4-dichlorophenyl)sulfonyl-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine has a molecular weight of 411.31 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dichlorophenyl)sulfonyl-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine is sourced from PubChem (CID 25056039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).