2-methyl-8-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride

C19H19ClN2O7S3 — CID 90713011

IUPAC2-methyl-8-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride
SMILESCN1CCOc2ccc3c(cc(S(=O)(=O)Cl)n3S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)c2C1
InChIInChI=1S/C19H19ClN2O7S3/c1-21-9-10-29-18-8-7-17-15(16(18)12-21)11-19(31(20,25)26)22(17)32(27,28)14-5-3-13(4-6-14)30(2,23)24/h3-8,11H,9-10,12H2,1-2H3
InChIKeyNIIISODBUDUJNS-UHFFFAOYSA-N
MW519.02 g/mol
LogP2.03
Rot. Bonds4

About 2-methyl-8-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride

2-methyl-8-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride (PubChem CID 90713011) has the molecular formula C19H19ClN2O7S3 and a molecular weight of 519.02 g/mol. Its IUPAC name is 2-methyl-8-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride.

Molecular Properties

Compound Name2-methyl-8-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride
PubChem CID90713011
Molecular FormulaC19H19ClN2O7S3
Molecular Weight519.02 g/mol
Exact Mass518.00
IUPAC Name2-methyl-8-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride
SMILESCN1CCOc2ccc3c(cc(S(=O)(=O)Cl)n3S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)c2C1
InChIInChI=1S/C19H19ClN2O7S3/c1-21-9-10-29-18-8-7-17-15(16(18)12-21)11-19(31(20,25)26)22(17)32(27,28)14-5-3-13(4-6-14)30(2,23)24/h3-8,11H,9-10,12H2,1-2H3
InChIKeyNIIISODBUDUJNS-UHFFFAOYSA-N
XLogP2.03
TPSA119.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.02
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-methyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride
CID 90906699
2-methyl-8-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
CID 25056562
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
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine
CID 31534540
4-[4-(7-methyl-1,6,8,9-tetrahydropyrrolo[2,3-f]isoquinolin-5-yl)phenyl]sulfonylmorpholine
CID 67763321
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-thiazinane 1,1-dioxide
CID 110721464
2,8-dimethyl-5-[3-(4-methylsulfonylphenyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 53371848
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine
CID 146419289
8-(benzenesulfonyl)-6-methoxy-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
CID 25057340
1-(2-chloroprop-2-enyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 8688901
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid
CID 91871967

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride?
The IUPAC name of 2-methyl-8-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride (CID 90713011) is 2-methyl-8-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride.
What is the SMILES notation for 2-methyl-8-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride?
The canonical SMILES for 2-methyl-8-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride is CN1CCOc2ccc3c(cc(S(=O)(=O)Cl)n3S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)c2C1.
What is the InChIKey of 2-methyl-8-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride?
The InChIKey is NIIISODBUDUJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O7S3/c1-21-9-10-29-18-8-7-17-15(16(18)12-21)11-19(31(20,25)26)22(17)32(27,28)14-5-3-13(4-6-14)30(2,23)24/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of 2-methyl-8-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride?
2-methyl-8-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride has a molecular weight of 519.02 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride is sourced from PubChem (CID 90713011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).