[1-(benzylamino)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate

C23H27ClN2O5S — CID 42969411

IUPAC[1-(benzylamino)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCCN(S(=O)(=O)c2cc(C(=O)OC(C)C(=O)NCc3ccccc3)ccc2Cl)C1
InChIInChI=1S/C23H27ClN2O5S/c1-16-7-6-12-26(15-16)32(29,30)21-13-19(10-11-20(21)24)23(28)31-17(2)22(27)25-14-18-8-4-3-5-9-18/h3-5,8-11,13,16-17H,6-7,12,14-15H2,1-2H3,(H,25,27)
InChIKeyIZTVITXPIRHHAQ-UHFFFAOYSA-N
MW479.00 g/mol
LogP3.62
Rot. Bonds7

About [1-(benzylamino)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate

[1-(benzylamino)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 42969411) has the molecular formula C23H27ClN2O5S and a molecular weight of 479.00 g/mol. Its IUPAC name is [1-(benzylamino)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[1-(benzylamino)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID42969411
Molecular FormulaC23H27ClN2O5S
Molecular Weight479.00 g/mol
Exact Mass478.13
IUPAC Name[1-(benzylamino)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCCN(S(=O)(=O)c2cc(C(=O)OC(C)C(=O)NCc3ccccc3)ccc2Cl)C1
InChIInChI=1S/C23H27ClN2O5S/c1-16-7-6-12-26(15-16)32(29,30)21-13-19(10-11-20(21)24)23(28)31-17(2)22(27)25-14-18-8-4-3-5-9-18/h3-5,8-11,13,16-17H,6-7,12,14-15H2,1-2H3,(H,25,27)
InChIKeyIZTVITXPIRHHAQ-UHFFFAOYSA-N
XLogP3.62
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(benzylamino)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate with MolForge

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Related Compounds

[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 46810950
(2-oxo-2-propan-2-yloxyethyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 24530164
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 42973604
4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 71878902
[(2S)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513774
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 3582523
4-chloro-N-methyl-3-[(3R)-3-methylpiperidin-1-yl]sulfonyl-N-[(1S)-1-phenylethyl]benzamide
CID 26686490
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 55416590
4-chloro-N-(cyclopentylmethyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 55612530
[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 42984993
(1-oxo-1-phenylpropan-2-yl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 3934569
[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16504066

Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate (CID 42969411) is [1-(benzylamino)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [1-(benzylamino)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [1-(benzylamino)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate is CC1CCCN(S(=O)(=O)c2cc(C(=O)OC(C)C(=O)NCc3ccccc3)ccc2Cl)C1.
What is the InChIKey of [1-(benzylamino)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is IZTVITXPIRHHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O5S/c1-16-7-6-12-26(15-16)32(29,30)21-13-19(10-11-20(21)24)23(28)31-17(2)22(27)25-14-18-8-4-3-5-9-18/h3-5,8-11,13,16-17H,6-7,12,14-15H2,1-2H3,(H,25,27).
What are the key properties of [1-(benzylamino)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
[1-(benzylamino)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 479.00 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 42969411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).