[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate

C22H27NO6S — CID 55466315

IUPAC[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESCC(OC(=O)c1occc1CS(=O)(=O)c1ccccc1)C(=O)NCC1CCCCC1
InChIInChI=1S/C22H27NO6S/c1-16(21(24)23-14-17-8-4-2-5-9-17)29-22(25)20-18(12-13-28-20)15-30(26,27)19-10-6-3-7-11-19/h3,6-7,10-13,16-17H,2,4-5,8-9,14-15H2,1H3,(H,23,24)
InChIKeySIDUIVMIWDQCCV-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.50
Rot. Bonds8

About [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate

[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate (PubChem CID 55466315) has the molecular formula C22H27NO6S and a molecular weight of 433.53 g/mol. Its IUPAC name is [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Name[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
PubChem CID55466315
Molecular FormulaC22H27NO6S
Molecular Weight433.53 g/mol
Exact Mass433.16
IUPAC Name[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESCC(OC(=O)c1occc1CS(=O)(=O)c1ccccc1)C(=O)NCC1CCCCC1
InChIInChI=1S/C22H27NO6S/c1-16(21(24)23-14-17-8-4-2-5-9-17)29-22(25)20-18(12-13-28-20)15-30(26,27)19-10-6-3-7-11-19/h3,6-7,10-13,16-17H,2,4-5,8-9,14-15H2,1H3,(H,23,24)
InChIKeySIDUIVMIWDQCCV-UHFFFAOYSA-N
XLogP3.50
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55466137
3-(benzenesulfonylmethyl)-N-cyclooctylfuran-2-carboxamide
CID 51283677
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55466987
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55466660
3-(benzenesulfonylmethyl)-N-(4-methylcyclohexyl)furan-2-carboxamide
CID 51283733
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 7477427
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55467064
(2S)-N-(cyclohexylmethyl)-2-phenoxypropanamide
CID 95900718
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55467341
3-(benzenesulfonamido)-N-(cyclohexylmethyl)-2-hydroxybutanamide
CID 134349887
3-(benzenesulfonylmethyl)-N-butylfuran-2-carboxamide
CID 36711218
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7802873

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The IUPAC name of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate (CID 55466315) is [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate.
What is the SMILES notation for [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The canonical SMILES for [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate is CC(OC(=O)c1occc1CS(=O)(=O)c1ccccc1)C(=O)NCC1CCCCC1.
What is the InChIKey of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The InChIKey is SIDUIVMIWDQCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6S/c1-16(21(24)23-14-17-8-4-2-5-9-17)29-22(25)20-18(12-13-28-20)15-30(26,27)19-10-6-3-7-11-19/h3,6-7,10-13,16-17H,2,4-5,8-9,14-15H2,1H3,(H,23,24).
What are the key properties of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate has a molecular weight of 433.53 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate is sourced from PubChem (CID 55466315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).