8-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine

C21H19ClN2O3S2 — CID 25056300

IUPAC8-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
SMILESCc1c(S(=O)(=O)n2ccc3c4c(ccc32)OCCN(C)C4)sc2ccc(Cl)cc12
InChIInChI=1S/C21H19ClN2O3S2/c1-13-16-11-14(22)3-6-20(16)28-21(13)29(25,26)24-8-7-15-17-12-23(2)9-10-27-19(17)5-4-18(15)24/h3-8,11H,9-10,12H2,1-2H3
InChIKeyNRVFRVPJKKIMMF-UHFFFAOYSA-N
MW446.98 g/mol
LogP4.88
Rot. Bonds2

About 8-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine

8-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine (PubChem CID 25056300) has the molecular formula C21H19ClN2O3S2 and a molecular weight of 446.98 g/mol. Its IUPAC name is 8-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine.

Molecular Properties

Compound Name8-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
PubChem CID25056300
Molecular FormulaC21H19ClN2O3S2
Molecular Weight446.98 g/mol
Exact Mass446.05
IUPAC Name8-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
SMILESCc1c(S(=O)(=O)n2ccc3c4c(ccc32)OCCN(C)C4)sc2ccc(Cl)cc12
InChIInChI=1S/C21H19ClN2O3S2/c1-13-16-11-14(22)3-6-20(16)28-21(13)29(25,26)24-8-7-15-17-12-23(2)9-10-27-19(17)5-4-18(15)24/h3-8,11H,9-10,12H2,1-2H3
InChIKeyNRVFRVPJKKIMMF-UHFFFAOYSA-N
XLogP4.88
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
2-methyl-8-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
CID 25056562
1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-5-methoxy-4-piperazin-1-ylindole
CID 22015368
1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-ethylpiperidine
CID 58906119
5-chloro-3-methyl-2-methylsulfonyl-1-benzothiophene
CID 58861002
2-methyl-8-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride
CID 90713011
1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-(4-methylpiperazin-1-yl)-2,3-dihydroquinolin-4-one
CID 53325266
5-chloro-3-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-1-benzothiophene-2-sulfonamide;hydrochloride
CID 67984159
5-chloro-N,3-dimethyl-1-benzothiophene-2-sulfonamide
CID 23548743
5-chloro-2-(chloromethylsulfonyl)-3-methyl-1-benzothiophene
CID 11266391
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

Frequently Asked Questions

What is the IUPAC name of 8-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine?
The IUPAC name of 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) is 8-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine.
What is the SMILES notation for 8-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine?
The canonical SMILES for 8-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine is Cc1c(S(=O)(=O)n2ccc3c4c(ccc32)OCCN(C)C4)sc2ccc(Cl)cc12.
What is the InChIKey of 8-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine?
The InChIKey is NRVFRVPJKKIMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S2/c1-13-16-11-14(22)3-6-20(16)28-21(13)29(25,26)24-8-7-15-17-12-23(2)9-10-27-19(17)5-4-18(15)24/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of 8-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine?
8-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine has a molecular weight of 446.98 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine is sourced from PubChem (CID 25056300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).