tert-butyl N-[2-[(3-methylsulfonylbenzoyl)amino]-4-(trifluoromethyl)phenyl]carbamate

C20H21F3N2O5S — CID 55970365

IUPACtert-butyl N-[2-[(3-methylsulfonylbenzoyl)amino]-4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C20H21F3N2O5S/c1-19(2,3)30-18(27)25-15-9-8-13(20(21,22)23)11-16(15)24-17(26)12-6-5-7-14(10-12)31(4,28)29/h5-11H,1-4H3,(H,24,26)(H,25,27)
InChIKeyKKTUUINYKOZXPQ-UHFFFAOYSA-N
MW458.46 g/mol
LogP4.71
Rot. Bonds4

About tert-butyl N-[2-[(3-methylsulfonylbenzoyl)amino]-4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[2-[(3-methylsulfonylbenzoyl)amino]-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 55970365) has the molecular formula C20H21F3N2O5S and a molecular weight of 458.46 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-methylsulfonylbenzoyl)amino]-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-methylsulfonylbenzoyl)amino]-4-(trifluoromethyl)phenyl]carbamate
PubChem CID55970365
Molecular FormulaC20H21F3N2O5S
Molecular Weight458.46 g/mol
Exact Mass458.11
IUPAC Nametert-butyl N-[2-[(3-methylsulfonylbenzoyl)amino]-4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C20H21F3N2O5S/c1-19(2,3)30-18(27)25-15-9-8-13(20(21,22)23)11-16(15)24-17(26)12-6-5-7-14(10-12)31(4,28)29/h5-11H,1-4H3,(H,24,26)(H,25,27)
InChIKeyKKTUUINYKOZXPQ-UHFFFAOYSA-N
XLogP4.71
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-fluoro-3-[(3-methylsulfonylbenzoyl)amino]phenyl]carbamate
CID 137353839
tert-butyl N-[2-[[4-(methylsulfonimidoyl)benzoyl]amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 170184562
N-[3-methyl-4-[(3-methylsulfonylbenzoyl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 46542208
methyl 3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate
CID 155718015
tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate
CID 121016303
tert-butyl N-[2-[(4-methylsulfanylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 170184561
3-(tert-butylsulfamoyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 8762521
tert-butyl 3-methylsulfonylbenzoate
CID 59539564
tert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate
CID 65143064
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(phenylsulfamoyl)benzamide
CID 19257338
N-[(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-3-methylsulfonylbenzamide
CID 142336811
N-(3-hydroxy-2-methylphenyl)-3-methylsulfonylbenzamide
CID 64792707

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-methylsulfonylbenzoyl)amino]-4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-methylsulfonylbenzoyl)amino]-4-(trifluoromethyl)phenyl]carbamate (CID 55970365) is tert-butyl N-[2-[(3-methylsulfonylbenzoyl)amino]-4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-methylsulfonylbenzoyl)amino]-4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-methylsulfonylbenzoyl)amino]-4-(trifluoromethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of tert-butyl N-[2-[(3-methylsulfonylbenzoyl)amino]-4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is KKTUUINYKOZXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O5S/c1-19(2,3)30-18(27)25-15-9-8-13(20(21,22)23)11-16(15)24-17(26)12-6-5-7-14(10-12)31(4,28)29/h5-11H,1-4H3,(H,24,26)(H,25,27).
What are the key properties of tert-butyl N-[2-[(3-methylsulfonylbenzoyl)amino]-4-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[2-[(3-methylsulfonylbenzoyl)amino]-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 458.46 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-methylsulfonylbenzoyl)amino]-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 55970365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).