tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate

C27H26FN3O5S — CID 168792638

IUPACtert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate
SMILES[H]N=S(C)(=O)c1coc2cc(C(=O)Nc3cc(-c4ccc(F)cc4)ccc3NC(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C27H26FN3O5S/c1-27(2,3)36-26(33)31-21-12-8-17(16-5-9-19(28)10-6-16)13-22(21)30-25(32)18-7-11-20-23(14-18)35-15-24(20)37(4,29)34/h5-15,29H,1-4H3,(H,30,32)(H,31,33)
InChIKeyMXPMJDATGWEXKF-UHFFFAOYSA-N
MW523.59 g/mol
LogP6.87
Rot. Bonds5

About tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate

tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate (PubChem CID 168792638) has the molecular formula C27H26FN3O5S and a molecular weight of 523.59 g/mol. Its IUPAC name is tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate
PubChem CID168792638
Molecular FormulaC27H26FN3O5S
Molecular Weight523.59 g/mol
Exact Mass523.16
IUPAC Nametert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate
SMILES[H]N=S(C)(=O)c1coc2cc(C(=O)Nc3cc(-c4ccc(F)cc4)ccc3NC(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C27H26FN3O5S/c1-27(2,3)36-26(33)31-21-12-8-17(16-5-9-19(28)10-6-16)13-22(21)30-25(32)18-7-11-20-23(14-18)35-15-24(20)37(4,29)34/h5-15,29H,1-4H3,(H,30,32)(H,31,33)
InChIKeyMXPMJDATGWEXKF-UHFFFAOYSA-N
XLogP6.87
TPSA121.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-[[4-(methylsulfonimidoyl)benzoyl]amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 170184562
tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate
CID 168792665
tert-butyl N-[4-(4-fluorophenyl)-2-[[4-[(4-methyl-3-pyridinyl)sulfonimidoyl]benzoyl]amino]phenyl]carbamate
CID 168792622
tert-butyl N-(6-fluoro-1-benzofuran-3-yl)carbamate
CID 130116518
tert-butyl N-[4-(4-fluorophenyl)-2-(methylamino)phenyl]carbamate
CID 147462087
tert-butyl N-[2-[(4-methylsulfanylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 170184561
tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate
CID 168792698
tert-butyl N-[4-(4-fluorophenyl)-2-[[4-(3-methyl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)benzoyl]amino]phenyl]carbamate
CID 170184889
tert-butyl N-[4-(5-acetylthiophen-2-yl)-2-[[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoyl]amino]phenyl]carbamate
CID 168792400
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate
CID 58164084
tert-butyl N-[4-(5-fluorothiophen-2-yl)-2-[[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoyl]amino]phenyl]carbamate
CID 168792458
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(methylsulfonimidoyl)benzamide
CID 167993671

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate (CID 168792638) is tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate is [H]N=S(C)(=O)c1coc2cc(C(=O)Nc3cc(-c4ccc(F)cc4)ccc3NC(=O)OC(C)(C)C)ccc12.
What is the InChIKey of tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate?
The InChIKey is MXPMJDATGWEXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O5S/c1-27(2,3)36-26(33)31-21-12-8-17(16-5-9-19(28)10-6-16)13-22(21)30-25(32)18-7-11-20-23(14-18)35-15-24(20)37(4,29)34/h5-15,29H,1-4H3,(H,30,32)(H,31,33).
What are the key properties of tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate?
tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate has a molecular weight of 523.59 g/mol, XLogP of 6.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 168792638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).