(4-fluorophenyl) N-[(2R)-1-[(1S)-1-(4-cyanophenyl)ethyl]sulfonylbutan-2-yl]carbamate

C20H21FN2O4S — CID 89268662

IUPAC(4-fluorophenyl) N-[(2R)-1-[(1S)-1-(4-cyanophenyl)ethyl]sulfonylbutan-2-yl]carbamate
SMILESCC[C@H](CS(=O)(=O)[C@@H](C)c1ccc(C#N)cc1)NC(=O)Oc1ccc(F)cc1
InChIInChI=1S/C20H21FN2O4S/c1-3-18(23-20(24)27-19-10-8-17(21)9-11-19)13-28(25,26)14(2)16-6-4-15(12-22)5-7-16/h4-11,14,18H,3,13H2,1-2H3,(H,23,24)/t14-,18+/m0/s1
InChIKeyGIWOBQLAIGEECV-KBXCAEBGSA-N
MW404.46 g/mol
LogP3.74
Rot. Bonds7

About (4-fluorophenyl) N-[(2R)-1-[(1S)-1-(4-cyanophenyl)ethyl]sulfonylbutan-2-yl]carbamate

(4-fluorophenyl) N-[(2R)-1-[(1S)-1-(4-cyanophenyl)ethyl]sulfonylbutan-2-yl]carbamate (PubChem CID 89268662) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(2R)-1-[(1S)-1-(4-cyanophenyl)ethyl]sulfonylbutan-2-yl]carbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[(2R)-1-[(1S)-1-(4-cyanophenyl)ethyl]sulfonylbutan-2-yl]carbamate
PubChem CID89268662
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name(4-fluorophenyl) N-[(2R)-1-[(1S)-1-(4-cyanophenyl)ethyl]sulfonylbutan-2-yl]carbamate
SMILESCC[C@H](CS(=O)(=O)[C@@H](C)c1ccc(C#N)cc1)NC(=O)Oc1ccc(F)cc1
InChIInChI=1S/C20H21FN2O4S/c1-3-18(23-20(24)27-19-10-8-17(21)9-11-19)13-28(25,26)14(2)16-6-4-15(12-22)5-7-16/h4-11,14,18H,3,13H2,1-2H3,(H,23,24)/t14-,18+/m0/s1
InChIKeyGIWOBQLAIGEECV-KBXCAEBGSA-N
XLogP3.74
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]carbamic acid
CID 68536703
amino N-[1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]-N-(4-fluorophenyl)carbamate
CID 174831357
(4-fluorophenyl) N-[1-[[1-(4-cyanophenoxy)-2-methylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 139713332
[(1S)-1-(4-fluorophenyl)ethyl] 2-(4-cyanophenoxy)acetate
CID 7842738
2-(4-cyanophenoxy)-N-[(2S)-1-hydroxybutan-2-yl]propanamide
CID 104981500
4-[1-(1-ethylsulfonylpropan-2-ylamino)ethyl]benzonitrile
CID 115900826
2-(4-fluorophenoxy)-N-pentan-3-ylpropanamide
CID 53282042
[4-[2-(4-fluorophenyl)ethynyl]phenyl] 2-methylbutanoate
CID 22976491
2-(4-cyanophenyl)-N-(1-hydroxybutan-2-yl)acetamide
CID 103944313
4-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7818685
2-(4-cyanophenoxy)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 51247133
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[(2R)-1-[(1S)-1-(4-cyanophenyl)ethyl]sulfonylbutan-2-yl]carbamate?
The IUPAC name of (4-fluorophenyl) N-[(2R)-1-[(1S)-1-(4-cyanophenyl)ethyl]sulfonylbutan-2-yl]carbamate (CID 89268662) is (4-fluorophenyl) N-[(2R)-1-[(1S)-1-(4-cyanophenyl)ethyl]sulfonylbutan-2-yl]carbamate.
What is the SMILES notation for (4-fluorophenyl) N-[(2R)-1-[(1S)-1-(4-cyanophenyl)ethyl]sulfonylbutan-2-yl]carbamate?
The canonical SMILES for (4-fluorophenyl) N-[(2R)-1-[(1S)-1-(4-cyanophenyl)ethyl]sulfonylbutan-2-yl]carbamate is CC[C@H](CS(=O)(=O)[C@@H](C)c1ccc(C#N)cc1)NC(=O)Oc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl) N-[(2R)-1-[(1S)-1-(4-cyanophenyl)ethyl]sulfonylbutan-2-yl]carbamate?
The InChIKey is GIWOBQLAIGEECV-KBXCAEBGSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c1-3-18(23-20(24)27-19-10-8-17(21)9-11-19)13-28(25,26)14(2)16-6-4-15(12-22)5-7-16/h4-11,14,18H,3,13H2,1-2H3,(H,23,24)/t14-,18+/m0/s1.
What are the key properties of (4-fluorophenyl) N-[(2R)-1-[(1S)-1-(4-cyanophenyl)ethyl]sulfonylbutan-2-yl]carbamate?
(4-fluorophenyl) N-[(2R)-1-[(1S)-1-(4-cyanophenyl)ethyl]sulfonylbutan-2-yl]carbamate has a molecular weight of 404.46 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[(2R)-1-[(1S)-1-(4-cyanophenyl)ethyl]sulfonylbutan-2-yl]carbamate is sourced from PubChem (CID 89268662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).