[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate

C22H26ClN3O5S — CID 16525805

IUPAC[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OC(C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C22H26ClN3O5S/c1-15(31-22(28)17-8-4-5-9-19(17)24-2)21(27)25-20-14-16(10-11-18(20)23)32(29,30)26-12-6-3-7-13-26/h4-5,8-11,14-15,24H,3,6-7,12-13H2,1-2H3,(H,25,27)
InChIKeyVVUNKHRXNMJCCN-UHFFFAOYSA-N
MW479.99 g/mol
LogP3.74
Rot. Bonds7

About [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate

[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate (PubChem CID 16525805) has the molecular formula C22H26ClN3O5S and a molecular weight of 479.99 g/mol. Its IUPAC name is [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate.

Molecular Properties

Compound Name[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
PubChem CID16525805
Molecular FormulaC22H26ClN3O5S
Molecular Weight479.99 g/mol
Exact Mass479.13
IUPAC Name[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OC(C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C22H26ClN3O5S/c1-15(31-22(28)17-8-4-5-9-19(17)24-2)21(27)25-20-14-16(10-11-18(20)23)32(29,30)26-12-6-3-7-13-26/h4-5,8-11,14-15,24H,3,6-7,12-13H2,1-2H3,(H,25,27)
InChIKeyVVUNKHRXNMJCCN-UHFFFAOYSA-N
XLogP3.74
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate with MolForge

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Related Compounds

[(2S)-1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 26450714
[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 16525227
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 46624251
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7858760
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ylpropanamide
CID 7858761
[(2S)-1-anilino-1-oxopropan-2-yl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2573922
propan-2-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 46668568
(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanamide
CID 40987351
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 43014908
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545052
[(2R)-1-amino-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599219
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 55321654

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate?
The IUPAC name of [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate (CID 16525805) is [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate.
What is the SMILES notation for [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate?
The canonical SMILES for [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate is CNc1ccccc1C(=O)OC(C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate?
The InChIKey is VVUNKHRXNMJCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O5S/c1-15(31-22(28)17-8-4-5-9-19(17)24-2)21(27)25-20-14-16(10-11-18(20)23)32(29,30)26-12-6-3-7-13-26/h4-5,8-11,14-15,24H,3,6-7,12-13H2,1-2H3,(H,25,27).
What are the key properties of [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate?
[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate has a molecular weight of 479.99 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate is sourced from PubChem (CID 16525805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).