tert-butyl N-[1-[4-fluoro-2-(3-methylsulfonylanilino)anilino]-3-oxopropan-2-yl]carbamate

C21H26FN3O5S — CID 87404270

IUPACtert-butyl N-[1-[4-fluoro-2-(3-methylsulfonylanilino)anilino]-3-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)CNc1ccc(F)cc1Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C21H26FN3O5S/c1-21(2,3)30-20(27)25-16(13-26)12-23-18-9-8-14(22)10-19(18)24-15-6-5-7-17(11-15)31(4,28)29/h5-11,13,16,23-24H,12H2,1-4H3,(H,25,27)
InChIKeyCWDMPTQTCNFYEE-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.48
Rot. Bonds8

About tert-butyl N-[1-[4-fluoro-2-(3-methylsulfonylanilino)anilino]-3-oxopropan-2-yl]carbamate

tert-butyl N-[1-[4-fluoro-2-(3-methylsulfonylanilino)anilino]-3-oxopropan-2-yl]carbamate (PubChem CID 87404270) has the molecular formula C21H26FN3O5S and a molecular weight of 451.52 g/mol. Its IUPAC name is tert-butyl N-[1-[4-fluoro-2-(3-methylsulfonylanilino)anilino]-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-fluoro-2-(3-methylsulfonylanilino)anilino]-3-oxopropan-2-yl]carbamate
PubChem CID87404270
Molecular FormulaC21H26FN3O5S
Molecular Weight451.52 g/mol
Exact Mass451.16
IUPAC Nametert-butyl N-[1-[4-fluoro-2-(3-methylsulfonylanilino)anilino]-3-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)CNc1ccc(F)cc1Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C21H26FN3O5S/c1-21(2,3)30-20(27)25-16(13-26)12-23-18-9-8-14(22)10-19(18)24-15-6-5-7-17(11-15)31(4,28)29/h5-11,13,16,23-24H,12H2,1-4H3,(H,25,27)
InChIKeyCWDMPTQTCNFYEE-UHFFFAOYSA-N
XLogP3.48
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(2-anilino-4-fluoroanilino)-1-oxopropan-2-yl]carbamate
CID 77456384
tert-butyl N-[(2S)-1-[4-fluoro-2-[3-(methylcarbamoyl)anilino]anilino]-1-oxopropan-2-yl]carbamate
CID 67432278
tert-butyl N-[1-[4-fluoro-2-(pyridin-3-ylamino)anilino]-1-oxobutan-2-yl]carbamate
CID 77456075
N-(5-fluoro-2-methylphenyl)-2-(3-methylsulfonylanilino)acetamide
CID 18125562
tert-butyl N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 76826502
tert-butyl N-[3-(2-cyano-3-methyl-4-methylsulfanylanilino)phenyl]sulfonylcarbamate
CID 140546213
2-(2-bromo-4-fluorophenoxy)-N-(3-methylsulfonylphenyl)acetamide
CID 9354027
tert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate
CID 65143064
tert-butyl N-(3-propylsulfonylphenyl)carbamate
CID 70699854
tert-butyl N-[4-(3-hydroxyphenyl)-1-oxobutan-2-yl]carbamate
CID 84730384
tert-butyl N-[4-fluoro-3-[(3-methylsulfonylbenzoyl)amino]phenyl]carbamate
CID 137353839
tert-butyl N-[4-fluoro-2-(propanoylamino)phenyl]carbamate
CID 56783735

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-fluoro-2-(3-methylsulfonylanilino)anilino]-3-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-fluoro-2-(3-methylsulfonylanilino)anilino]-3-oxopropan-2-yl]carbamate (CID 87404270) is tert-butyl N-[1-[4-fluoro-2-(3-methylsulfonylanilino)anilino]-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-fluoro-2-(3-methylsulfonylanilino)anilino]-3-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-fluoro-2-(3-methylsulfonylanilino)anilino]-3-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C=O)CNc1ccc(F)cc1Nc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of tert-butyl N-[1-[4-fluoro-2-(3-methylsulfonylanilino)anilino]-3-oxopropan-2-yl]carbamate?
The InChIKey is CWDMPTQTCNFYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O5S/c1-21(2,3)30-20(27)25-16(13-26)12-23-18-9-8-14(22)10-19(18)24-15-6-5-7-17(11-15)31(4,28)29/h5-11,13,16,23-24H,12H2,1-4H3,(H,25,27).
What are the key properties of tert-butyl N-[1-[4-fluoro-2-(3-methylsulfonylanilino)anilino]-3-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[4-fluoro-2-(3-methylsulfonylanilino)anilino]-3-oxopropan-2-yl]carbamate has a molecular weight of 451.52 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-fluoro-2-(3-methylsulfonylanilino)anilino]-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 87404270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).