4-(10-chloro-6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonyl chloride;2,2,2-trifluoroacetamide

C19H17Cl2F3N2O5S — CID 88721900

IUPAC4-(10-chloro-6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonyl chloride;2,2,2-trifluoroacetamide
SMILESNC(=O)C(F)(F)F.O=S(=O)(Cl)c1ccc(C2CNCCc3c2cc2c(c3Cl)OCO2)cc1
InChIInChI=1S/C17H15Cl2NO4S.C2H2F3NO/c18-16-12-5-6-20-8-14(13(12)7-15-17(16)24-9-23-15)10-1-3-11(4-2-10)25(19,21)22;3-2(4,5)1(6)7/h1-4,7,14,20H,5-6,8-9H2;(H2,6,7)
InChIKeyYMRSYZSMCXWKFW-UHFFFAOYSA-N
MW513.32 g/mol
LogP3.31
Rot. Bonds2

About 4-(10-chloro-6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonyl chloride;2,2,2-trifluoroacetamide

4-(10-chloro-6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonyl chloride;2,2,2-trifluoroacetamide (PubChem CID 88721900) has the molecular formula C19H17Cl2F3N2O5S and a molecular weight of 513.32 g/mol. Its IUPAC name is 4-(10-chloro-6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonyl chloride;2,2,2-trifluoroacetamide.

Molecular Properties

Compound Name4-(10-chloro-6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonyl chloride;2,2,2-trifluoroacetamide
PubChem CID88721900
Molecular FormulaC19H17Cl2F3N2O5S
Molecular Weight513.32 g/mol
Exact Mass512.02
IUPAC Name4-(10-chloro-6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonyl chloride;2,2,2-trifluoroacetamide
SMILESNC(=O)C(F)(F)F.O=S(=O)(Cl)c1ccc(C2CNCCc3c2cc2c(c3Cl)OCO2)cc1
InChIInChI=1S/C17H15Cl2NO4S.C2H2F3NO/c18-16-12-5-6-20-8-14(13(12)7-15-17(16)24-9-23-15)10-1-3-11(4-2-10)25(19,21)22;3-2(4,5)1(6)7/h1-4,7,14,20H,5-6,8-9H2;(H2,6,7)
InChIKeyYMRSYZSMCXWKFW-UHFFFAOYSA-N
XLogP3.31
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.32
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(10-chloro-6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonyl chloride;2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(10-chloro-6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonyl chloride;2,2,2-trifluoroacetamide?
The IUPAC name of 4-(10-chloro-6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonyl chloride;2,2,2-trifluoroacetamide (CID 88721900) is 4-(10-chloro-6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonyl chloride;2,2,2-trifluoroacetamide.
What is the SMILES notation for 4-(10-chloro-6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonyl chloride;2,2,2-trifluoroacetamide?
The canonical SMILES for 4-(10-chloro-6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonyl chloride;2,2,2-trifluoroacetamide is NC(=O)C(F)(F)F.O=S(=O)(Cl)c1ccc(C2CNCCc3c2cc2c(c3Cl)OCO2)cc1.
What is the InChIKey of 4-(10-chloro-6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonyl chloride;2,2,2-trifluoroacetamide?
The InChIKey is YMRSYZSMCXWKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO4S.C2H2F3NO/c18-16-12-5-6-20-8-14(13(12)7-15-17(16)24-9-23-15)10-1-3-11(4-2-10)25(19,21)22;3-2(4,5)1(6)7/h1-4,7,14,20H,5-6,8-9H2;(H2,6,7).
What are the key properties of 4-(10-chloro-6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonyl chloride;2,2,2-trifluoroacetamide?
4-(10-chloro-6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonyl chloride;2,2,2-trifluoroacetamide has a molecular weight of 513.32 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-chloro-6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonyl chloride;2,2,2-trifluoroacetamide is sourced from PubChem (CID 88721900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).