8-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine

C21H18N2O3S — CID 25053960

IUPAC8-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
SMILESO=S(=O)(c1cccc2ccccc12)n1ccc2c3c(ccc21)OCCNC3
InChIInChI=1S/C21H18N2O3S/c24-27(25,21-7-3-5-15-4-1-2-6-16(15)21)23-12-10-17-18-14-22-11-13-26-20(18)9-8-19(17)23/h1-10,12,22H,11,13-14H2
InChIKeyBTWWXLUJFAHPEU-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.51
Rot. Bonds2

About 8-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine

8-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine (PubChem CID 25053960) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 8-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine.

Molecular Properties

Compound Name8-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
PubChem CID25053960
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name8-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
SMILESO=S(=O)(c1cccc2ccccc12)n1ccc2c3c(ccc21)OCCNC3
InChIInChI=1S/C21H18N2O3S/c24-27(25,21-7-3-5-15-4-1-2-6-16(15)21)23-12-10-17-18-14-22-11-13-26-20(18)9-8-19(17)23/h1-10,12,22H,11,13-14H2
InChIKeyBTWWXLUJFAHPEU-UHFFFAOYSA-N
XLogP3.51
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-(2-methoxy-4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
CID 25057591
1-naphthalen-1-ylsulfonyl-4-piperazin-1-ylindole
CID 10113365
1-naphthalen-1-ylsulfonyl-4-pyrrolidin-3-yloxyindole
CID 10111124
4-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-1-ylsulfonylindole
CID 24967099
1-naphthalen-1-ylsulfonylpiperazine
CID 42626101
1-naphthalen-1-ylsulfonyl-N-(1-phenylpropyl)indole-5-carboxamide
CID 71075876
1-methyl-8-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
CID 59763188
2-methyl-8-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
CID 25056562
4-naphthalen-1-ylsulfonylpiperazine-2,6-dione
CID 114795554
1-(2-bromophenyl)sulfonyl-4-(piperazin-1-ylmethyl)indole
CID 68544798
2-naphthalen-1-ylsulfonyloxazinane
CID 114795467
6-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
CID 122156732

Frequently Asked Questions

What is the IUPAC name of 8-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine?
The IUPAC name of 8-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine (CID 25053960) is 8-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine.
What is the SMILES notation for 8-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine?
The canonical SMILES for 8-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine is O=S(=O)(c1cccc2ccccc12)n1ccc2c3c(ccc21)OCCNC3.
What is the InChIKey of 8-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine?
The InChIKey is BTWWXLUJFAHPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c24-27(25,21-7-3-5-15-4-1-2-6-16(15)21)23-12-10-17-18-14-22-11-13-26-20(18)9-8-19(17)23/h1-10,12,22H,11,13-14H2.
What are the key properties of 8-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine?
8-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine has a molecular weight of 378.45 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine is sourced from PubChem (CID 25053960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).