tert-butyl N-[3-(2-cyano-3-methyl-4-methylsulfanylanilino)phenyl]sulfonylcarbamate

C20H23N3O4S2 — CID 140546213

IUPACtert-butyl N-[3-(2-cyano-3-methyl-4-methylsulfanylanilino)phenyl]sulfonylcarbamate
SMILESCSc1ccc(Nc2cccc(S(=O)(=O)NC(=O)OC(C)(C)C)c2)c(C#N)c1C
InChIInChI=1S/C20H23N3O4S2/c1-13-16(12-21)17(9-10-18(13)28-5)22-14-7-6-8-15(11-14)29(25,26)23-19(24)27-20(2,3)4/h6-11,22H,1-5H3,(H,23,24)
InChIKeyJOOZUIHJRSDITJ-UHFFFAOYSA-N
MW433.56 g/mol
LogP4.55
Rot. Bonds5

About tert-butyl N-[3-(2-cyano-3-methyl-4-methylsulfanylanilino)phenyl]sulfonylcarbamate

tert-butyl N-[3-(2-cyano-3-methyl-4-methylsulfanylanilino)phenyl]sulfonylcarbamate (PubChem CID 140546213) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is tert-butyl N-[3-(2-cyano-3-methyl-4-methylsulfanylanilino)phenyl]sulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-cyano-3-methyl-4-methylsulfanylanilino)phenyl]sulfonylcarbamate
PubChem CID140546213
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC Nametert-butyl N-[3-(2-cyano-3-methyl-4-methylsulfanylanilino)phenyl]sulfonylcarbamate
SMILESCSc1ccc(Nc2cccc(S(=O)(=O)NC(=O)OC(C)(C)C)c2)c(C#N)c1C
InChIInChI=1S/C20H23N3O4S2/c1-13-16(12-21)17(9-10-18(13)28-5)22-14-7-6-8-15(11-14)29(25,26)23-19(24)27-20(2,3)4/h6-11,22H,1-5H3,(H,23,24)
InChIKeyJOOZUIHJRSDITJ-UHFFFAOYSA-N
XLogP4.55
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[1-[(3-cyanophenyl)sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 166181956
tert-butyl N-[1-[4-fluoro-2-(3-methylsulfonylanilino)anilino]-3-oxopropan-2-yl]carbamate
CID 87404270
tert-butyl N-[4-[(3-methylphenyl)sulfonylcarbamoylamino]butyl]carbamate
CID 155797186
tert-butyl N-[3-(2-amino-4-methylanilino)phenyl]carbamate
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CID 70699854
tert-butyl N-[2-(2-cyano-3-methylanilino)ethyl]carbamate
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tert-butyl N-(benzenesulfonyl)carbamate;methylcyclohexane
CID 175359448
tert-butyl N-[1-(2-anilino-4-fluoroanilino)-1-oxopropan-2-yl]carbamate
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tert-butyl N-[2-[(3-fluorophenyl)sulfonylamino]ethyl]carbamate
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tert-butyl N-[(3-aminophenyl)sulfonylamino]carbamate
CID 59912049

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-cyano-3-methyl-4-methylsulfanylanilino)phenyl]sulfonylcarbamate?
The IUPAC name of tert-butyl N-[3-(2-cyano-3-methyl-4-methylsulfanylanilino)phenyl]sulfonylcarbamate (CID 140546213) is tert-butyl N-[3-(2-cyano-3-methyl-4-methylsulfanylanilino)phenyl]sulfonylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(2-cyano-3-methyl-4-methylsulfanylanilino)phenyl]sulfonylcarbamate?
The canonical SMILES for tert-butyl N-[3-(2-cyano-3-methyl-4-methylsulfanylanilino)phenyl]sulfonylcarbamate is CSc1ccc(Nc2cccc(S(=O)(=O)NC(=O)OC(C)(C)C)c2)c(C#N)c1C.
What is the InChIKey of tert-butyl N-[3-(2-cyano-3-methyl-4-methylsulfanylanilino)phenyl]sulfonylcarbamate?
The InChIKey is JOOZUIHJRSDITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-13-16(12-21)17(9-10-18(13)28-5)22-14-7-6-8-15(11-14)29(25,26)23-19(24)27-20(2,3)4/h6-11,22H,1-5H3,(H,23,24).
What are the key properties of tert-butyl N-[3-(2-cyano-3-methyl-4-methylsulfanylanilino)phenyl]sulfonylcarbamate?
tert-butyl N-[3-(2-cyano-3-methyl-4-methylsulfanylanilino)phenyl]sulfonylcarbamate has a molecular weight of 433.56 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-cyano-3-methyl-4-methylsulfanylanilino)phenyl]sulfonylcarbamate is sourced from PubChem (CID 140546213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).