amino N-[1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]-N-(4-fluorophenyl)carbamate

C20H22FN3O4S — CID 174831357

IUPACamino N-[1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]-N-(4-fluorophenyl)carbamate
SMILESCCC(CS(=O)(=O)C(C)c1ccc(C#N)cc1)N(C(=O)ON)c1ccc(F)cc1
InChIInChI=1S/C20H22FN3O4S/c1-3-18(24(20(25)28-23)19-10-8-17(21)9-11-19)13-29(26,27)14(2)16-6-4-15(12-22)5-7-16/h4-11,14,18H,3,13,23H2,1-2H3
InChIKeyXCIUKZPQEVLZMP-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.47
Rot. Bonds7

About amino N-[1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]-N-(4-fluorophenyl)carbamate

amino N-[1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]-N-(4-fluorophenyl)carbamate (PubChem CID 174831357) has the molecular formula C20H22FN3O4S and a molecular weight of 419.48 g/mol. Its IUPAC name is amino N-[1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]-N-(4-fluorophenyl)carbamate.

Molecular Properties

Compound Nameamino N-[1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]-N-(4-fluorophenyl)carbamate
PubChem CID174831357
Molecular FormulaC20H22FN3O4S
Molecular Weight419.48 g/mol
Exact Mass419.13
IUPAC Nameamino N-[1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]-N-(4-fluorophenyl)carbamate
SMILESCCC(CS(=O)(=O)C(C)c1ccc(C#N)cc1)N(C(=O)ON)c1ccc(F)cc1
InChIInChI=1S/C20H22FN3O4S/c1-3-18(24(20(25)28-23)19-10-8-17(21)9-11-19)13-29(26,27)14(2)16-6-4-15(12-22)5-7-16/h4-11,14,18H,3,13,23H2,1-2H3
InChIKeyXCIUKZPQEVLZMP-UHFFFAOYSA-N
XLogP3.47
TPSA113.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl) N-[(2R)-1-[(1S)-1-(4-cyanophenyl)ethyl]sulfonylbutan-2-yl]carbamate
CID 89268662
[(2S)-1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]carbamic acid
CID 68536703
ethyl N-(4-fluorophenyl)-N-propan-2-ylcarbamate
CID 117061413
ethyl (2R)-2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]butanoate
CID 66652843
4-[1-(1-ethylsulfonylpropan-2-ylamino)ethyl]benzonitrile
CID 115900826
N-(4-fluorophenyl)-N-propan-2-ylpropanamide
CID 18339665
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8506017
ethyl 2-(4-cyano-N-methylanilino)butanoate
CID 64660938
4-[5-(4-cyanophenyl)-1,5-bis(4-fluorophenyl)-3-oxopentyl]benzonitrile
CID 67577237
[(1S)-1-(4-fluorophenyl)ethyl] 2-(4-cyanophenoxy)acetate
CID 7842738
methyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate
CID 43723691
4-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzonitrile
CID 60761219

Frequently Asked Questions

What is the IUPAC name of amino N-[1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]-N-(4-fluorophenyl)carbamate?
The IUPAC name of amino N-[1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]-N-(4-fluorophenyl)carbamate (CID 174831357) is amino N-[1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]-N-(4-fluorophenyl)carbamate.
What is the SMILES notation for amino N-[1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]-N-(4-fluorophenyl)carbamate?
The canonical SMILES for amino N-[1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]-N-(4-fluorophenyl)carbamate is CCC(CS(=O)(=O)C(C)c1ccc(C#N)cc1)N(C(=O)ON)c1ccc(F)cc1.
What is the InChIKey of amino N-[1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]-N-(4-fluorophenyl)carbamate?
The InChIKey is XCIUKZPQEVLZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4S/c1-3-18(24(20(25)28-23)19-10-8-17(21)9-11-19)13-29(26,27)14(2)16-6-4-15(12-22)5-7-16/h4-11,14,18H,3,13,23H2,1-2H3.
What are the key properties of amino N-[1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]-N-(4-fluorophenyl)carbamate?
amino N-[1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]-N-(4-fluorophenyl)carbamate has a molecular weight of 419.48 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino N-[1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]-N-(4-fluorophenyl)carbamate is sourced from PubChem (CID 174831357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).