2-chloro-3-[2-(2-chloro-4-pyridinyl)acetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonamide

C19H18Cl2F3N3O3S — CID 157062045

IUPAC2-chloro-3-[2-(2-chloro-4-pyridinyl)acetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonamide
SMILESC[C@@H](NS(=O)(=O)c1c(Cl)c(C(=O)Cc2ccnc(Cl)c2)n2c1C=CCCC2)C(F)(F)F
InChIInChI=1S/C19H18Cl2F3N3O3S/c1-11(19(22,23)24)26-31(29,30)18-13-5-3-2-4-8-27(13)17(16(18)21)14(28)9-12-6-7-25-15(20)10-12/h3,5-7,10-11,26H,2,4,8-9H2,1H3/t11-/m1/s1
InChIKeyXHIUTLXBMGIRAN-LLVKDONJSA-N
MW496.34 g/mol
LogP4.65
Rot. Bonds6

About 2-chloro-3-[2-(2-chloro-4-pyridinyl)acetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonamide

2-chloro-3-[2-(2-chloro-4-pyridinyl)acetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonamide (PubChem CID 157062045) has the molecular formula C19H18Cl2F3N3O3S and a molecular weight of 496.34 g/mol. Its IUPAC name is 2-chloro-3-[2-(2-chloro-4-pyridinyl)acetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonamide.

Molecular Properties

Compound Name2-chloro-3-[2-(2-chloro-4-pyridinyl)acetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonamide
PubChem CID157062045
Molecular FormulaC19H18Cl2F3N3O3S
Molecular Weight496.34 g/mol
Exact Mass495.04
IUPAC Name2-chloro-3-[2-(2-chloro-4-pyridinyl)acetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonamide
SMILESC[C@@H](NS(=O)(=O)c1c(Cl)c(C(=O)Cc2ccnc(Cl)c2)n2c1C=CCCC2)C(F)(F)F
InChIInChI=1S/C19H18Cl2F3N3O3S/c1-11(19(22,23)24)26-31(29,30)18-13-5-3-2-4-8-27(13)17(16(18)21)14(28)9-12-6-7-25-15(20)10-12/h3,5-7,10-11,26H,2,4,8-9H2,1H3/t11-/m1/s1
InChIKeyXHIUTLXBMGIRAN-LLVKDONJSA-N
XLogP4.65
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.34
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-(2-chloro-4-pyridinyl)acetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonamide?
The IUPAC name of 2-chloro-3-[2-(2-chloro-4-pyridinyl)acetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonamide (CID 157062045) is 2-chloro-3-[2-(2-chloro-4-pyridinyl)acetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonamide.
What is the SMILES notation for 2-chloro-3-[2-(2-chloro-4-pyridinyl)acetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonamide?
The canonical SMILES for 2-chloro-3-[2-(2-chloro-4-pyridinyl)acetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonamide is C[C@@H](NS(=O)(=O)c1c(Cl)c(C(=O)Cc2ccnc(Cl)c2)n2c1C=CCCC2)C(F)(F)F.
What is the InChIKey of 2-chloro-3-[2-(2-chloro-4-pyridinyl)acetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonamide?
The InChIKey is XHIUTLXBMGIRAN-LLVKDONJSA-N. The full InChI is InChI=1S/C19H18Cl2F3N3O3S/c1-11(19(22,23)24)26-31(29,30)18-13-5-3-2-4-8-27(13)17(16(18)21)14(28)9-12-6-7-25-15(20)10-12/h3,5-7,10-11,26H,2,4,8-9H2,1H3/t11-/m1/s1.
What are the key properties of 2-chloro-3-[2-(2-chloro-4-pyridinyl)acetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonamide?
2-chloro-3-[2-(2-chloro-4-pyridinyl)acetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonamide has a molecular weight of 496.34 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[2-(2-chloro-4-pyridinyl)acetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-1-sulfonamide is sourced from PubChem (CID 157062045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).