10-chloro-8-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine

C20H21ClN2O4S — CID 59763186

IUPAC10-chloro-8-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
SMILESCOc1ccc(C)cc1S(=O)(=O)n1cc(Cl)c2c3c(ccc21)OCCNC3C
InChIInChI=1S/C20H21ClN2O4S/c1-12-4-6-16(26-3)18(10-12)28(24,25)23-11-14(21)20-15(23)5-7-17-19(20)13(2)22-8-9-27-17/h4-7,10-11,13,22H,8-9H2,1-3H3
InChIKeyFJBVROBITSHUOP-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.89
Rot. Bonds3

About 10-chloro-8-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine

10-chloro-8-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine (PubChem CID 59763186) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is 10-chloro-8-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine.

Molecular Properties

Compound Name10-chloro-8-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
PubChem CID59763186
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name10-chloro-8-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
SMILESCOc1ccc(C)cc1S(=O)(=O)n1cc(Cl)c2c3c(ccc21)OCCNC3C
InChIInChI=1S/C20H21ClN2O4S/c1-12-4-6-16(26-3)18(10-12)28(24,25)23-11-14(21)20-15(23)5-7-17-19(20)13(2)22-8-9-27-17/h4-7,10-11,13,22H,8-9H2,1-3H3
InChIKeyFJBVROBITSHUOP-UHFFFAOYSA-N
XLogP3.89
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

10-chloro-8-(2-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
CID 59763190
1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane
CID 82252101
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
8-(2-methoxy-4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
CID 25057591
4-(2-methoxy-5-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2933021
8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid
CID 69094714
8-(2-chlorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid
CID 67241417
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N,5-dimethylbenzenesulfonamide
CID 110752872
4-[1-(2-methoxy-5-methylphenyl)sulfonylpyrrol-3-yl]-1,2,3,6-tetrahydropyridine
CID 68717909
8-(2-methoxy-5-methylphenyl)sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane
CID 90591208
1-(2-methoxy-5-methylphenyl)sulfonyl-7-methyl-1,4-diazepane
CID 82252096
1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpiperazine
CID 746471

Frequently Asked Questions

What is the IUPAC name of 10-chloro-8-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine?
The IUPAC name of 10-chloro-8-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine (CID 59763186) is 10-chloro-8-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine.
What is the SMILES notation for 10-chloro-8-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine?
The canonical SMILES for 10-chloro-8-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine is COc1ccc(C)cc1S(=O)(=O)n1cc(Cl)c2c3c(ccc21)OCCNC3C.
What is the InChIKey of 10-chloro-8-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine?
The InChIKey is FJBVROBITSHUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-12-4-6-16(26-3)18(10-12)28(24,25)23-11-14(21)20-15(23)5-7-17-19(20)13(2)22-8-9-27-17/h4-7,10-11,13,22H,8-9H2,1-3H3.
What are the key properties of 10-chloro-8-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine?
10-chloro-8-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine has a molecular weight of 420.92 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-8-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine is sourced from PubChem (CID 59763186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).