[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate

C22H24ClFN2O5S — CID 42968603

IUPAC[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C22H24ClFN2O5S/c1-15(21(27)25-20-10-9-17(24)14-19(20)23)31-22(28)16-7-6-8-18(13-16)32(29,30)26-11-4-2-3-5-12-26/h6-10,13-15H,2-5,11-12H2,1H3,(H,25,27)
InChIKeyGLPLWMHIDZYMFT-UHFFFAOYSA-N
MW482.96 g/mol
LogP4.23
Rot. Bonds6

About [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate (PubChem CID 42968603) has the molecular formula C22H24ClFN2O5S and a molecular weight of 482.96 g/mol. Its IUPAC name is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
PubChem CID42968603
Molecular FormulaC22H24ClFN2O5S
Molecular Weight482.96 g/mol
Exact Mass482.11
IUPAC Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C22H24ClFN2O5S/c1-15(21(27)25-20-10-9-17(24)14-19(20)23)31-22(28)16-7-6-8-18(13-16)32(29,30)26-11-4-2-3-5-12-26/h6-10,13-15H,2-5,11-12H2,1H3,(H,25,27)
InChIKeyGLPLWMHIDZYMFT-UHFFFAOYSA-N
XLogP4.23
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.96
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 26450714
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545052
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 43014908
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 46624251
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449899
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 46646743
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981435
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 24982896
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2648538
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 30825365
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981429
[(2S)-1-amino-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511102

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate (CID 42968603) is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate is CC(OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is GLPLWMHIDZYMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O5S/c1-15(21(27)25-20-10-9-17(24)14-19(20)23)31-22(28)16-7-6-8-18(13-16)32(29,30)26-11-4-2-3-5-12-26/h6-10,13-15H,2-5,11-12H2,1H3,(H,25,27).
What are the key properties of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate?
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 482.96 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 42968603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).