N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

C22H25ClFN3O3S — CID 47064817

IUPACN-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESO=C1CCCc2cc(S(=O)(=O)NCC(c3c(F)cccc3Cl)N3CCCC3)ccc2N1
InChIInChI=1S/C22H25ClFN3O3S/c23-17-6-4-7-18(24)22(17)20(27-11-1-2-12-27)14-25-31(29,30)16-9-10-19-15(13-16)5-3-8-21(28)26-19/h4,6-7,9-10,13,20,25H,1-3,5,8,11-12,14H2,(H,26,28)
InChIKeyRQDUGXXQZPODDF-UHFFFAOYSA-N
MW465.98 g/mol
LogP3.87
Rot. Bonds6

About N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (PubChem CID 47064817) has the molecular formula C22H25ClFN3O3S and a molecular weight of 465.98 g/mol. Its IUPAC name is N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
PubChem CID47064817
Molecular FormulaC22H25ClFN3O3S
Molecular Weight465.98 g/mol
Exact Mass465.13
IUPAC NameN-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESO=C1CCCc2cc(S(=O)(=O)NCC(c3c(F)cccc3Cl)N3CCCC3)ccc2N1
InChIInChI=1S/C22H25ClFN3O3S/c23-17-6-4-7-18(24)22(17)20(27-11-1-2-12-27)14-25-31(29,30)16-9-10-19-15(13-16)5-3-8-21(28)26-19/h4,6-7,9-10,13,20,25H,1-3,5,8,11-12,14H2,(H,26,28)
InChIKeyRQDUGXXQZPODDF-UHFFFAOYSA-N
XLogP3.87
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-methylsulfonylbenzenesulfonamide
CID 47030334
N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide
CID 42344569
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanamide
CID 60553773
N-[(2R)-2-(ethylamino)propyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride
CID 120664921
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]cyclopentanesulfonamide
CID 110304294
2-(2-chloro-6-fluorophenyl)-N-(methylsulfamoyl)-2-pyrrolidin-1-ylethanamine
CID 110623998
2-oxo-N-propyl-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 45106789
N-(3-aminopropyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride
CID 119962110
N-(2,6-dimethylphenyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 20927828
N-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 7601955
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2,5-dimethoxybenzenesulfonamide
CID 55681910
N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 43064531

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (CID 47064817) is N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.
What is the SMILES notation for N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The canonical SMILES for N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is O=C1CCCc2cc(S(=O)(=O)NCC(c3c(F)cccc3Cl)N3CCCC3)ccc2N1.
What is the InChIKey of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The InChIKey is RQDUGXXQZPODDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O3S/c23-17-6-4-7-18(24)22(17)20(27-11-1-2-12-27)14-25-31(29,30)16-9-10-19-15(13-16)5-3-8-21(28)26-19/h4,6-7,9-10,13,20,25H,1-3,5,8,11-12,14H2,(H,26,28).
What are the key properties of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide has a molecular weight of 465.98 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is sourced from PubChem (CID 47064817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).