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

C19H16ClF3N2O5S2 — CID 90906699

IUPAC2-methyl-8-[4-(trifluoromethyl)phenyl]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(C(F)(F)F)cc3)c2C1
InChIInChI=1S/C19H16ClF3N2O5S2/c1-24-8-9-30-17-7-6-16-14(15(17)11-24)10-18(31(20,26)27)25(16)32(28,29)13-4-2-12(3-5-13)19(21,22)23/h2-7,10H,8-9,11H2,1H3
InChIKeyPTEVUJBGEFKYBI-UHFFFAOYSA-N
MW508.93 g/mol
LogP3.65
Rot. Bonds3

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

2-methyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride (PubChem CID 90906699) has the molecular formula C19H16ClF3N2O5S2 and a molecular weight of 508.93 g/mol. Its IUPAC name is 2-methyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride.

Molecular Properties

Compound Name2-methyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride
PubChem CID90906699
Molecular FormulaC19H16ClF3N2O5S2
Molecular Weight508.93 g/mol
Exact Mass508.01
IUPAC Name2-methyl-8-[4-(trifluoromethyl)phenyl]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(C(F)(F)F)cc3)c2C1
InChIInChI=1S/C19H16ClF3N2O5S2/c1-24-8-9-30-17-7-6-16-14(15(17)11-24)10-18(31(20,26)27)25(16)32(28,29)13-4-2-12(3-5-13)19(21,22)23/h2-7,10H,8-9,11H2,1H3
InChIKeyPTEVUJBGEFKYBI-UHFFFAOYSA-N
XLogP3.65
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.93
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-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
5,15-dimethyl-9-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 67543792
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 25243777
5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid
CID 70662923
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
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)benzotriazole
CID 650819
1-(3,4-dimethylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 43008778
(1R,5S)-6-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133125422
2-fluoro-5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
CID 70662863
4-[[1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
CID 70662856

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride?
The IUPAC name of 2-methyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride (CID 90906699) is 2-methyl-8-[4-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride?
The canonical SMILES for 2-methyl-8-[4-(trifluoromethyl)phenyl]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(C(F)(F)F)cc3)c2C1.
What is the InChIKey of 2-methyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride?
The InChIKey is PTEVUJBGEFKYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O5S2/c1-24-8-9-30-17-7-6-16-14(15(17)11-24)10-18(31(20,26)27)25(16)32(28,29)13-4-2-12(3-5-13)19(21,22)23/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 2-methyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride?
2-methyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride has a molecular weight of 508.93 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-9-sulfonyl chloride is sourced from PubChem (CID 90906699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).