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

C19H21FN2O5S — CID 137353839

IUPACtert-butyl N-[4-fluoro-3-[(3-methylsulfonylbenzoyl)amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)c(NC(=O)c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C19H21FN2O5S/c1-19(2,3)27-18(24)21-13-8-9-15(20)16(11-13)22-17(23)12-6-5-7-14(10-12)28(4,25)26/h5-11H,1-4H3,(H,21,24)(H,22,23)
InChIKeyQPQALKKBVAPOJD-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.83
Rot. Bonds4

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

tert-butyl N-[4-fluoro-3-[(3-methylsulfonylbenzoyl)amino]phenyl]carbamate (PubChem CID 137353839) has the molecular formula C19H21FN2O5S and a molecular weight of 408.45 g/mol. Its IUPAC name is tert-butyl N-[4-fluoro-3-[(3-methylsulfonylbenzoyl)amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-fluoro-3-[(3-methylsulfonylbenzoyl)amino]phenyl]carbamate
PubChem CID137353839
Molecular FormulaC19H21FN2O5S
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Nametert-butyl N-[4-fluoro-3-[(3-methylsulfonylbenzoyl)amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)c(NC(=O)c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C19H21FN2O5S/c1-19(2,3)27-18(24)21-13-8-9-15(20)16(11-13)22-17(23)12-6-5-7-14(10-12)28(4,25)26/h5-11H,1-4H3,(H,21,24)(H,22,23)
InChIKeyQPQALKKBVAPOJD-UHFFFAOYSA-N
XLogP3.83
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-fluoro-5-[[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]phenyl]carbamate
CID 55969313
tert-butyl N-[5-[(3-acetamidobenzoyl)amino]-2-fluorophenyl]carbamate
CID 55768268
N-(5-chloro-2-fluorophenyl)-3-methylsulfonylbenzamide
CID 51149042
tert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate
CID 65143064
tert-butyl N-[2-[(3-methylsulfonylbenzoyl)amino]-4-(trifluoromethyl)phenyl]carbamate
CID 55970365
tert-butyl N-[4-fluoro-3-[(4-methylsulfanylbenzoyl)amino]phenyl]carbamate
CID 78865639
tert-butyl N-[3-[[3,4-bis(trifluoromethyl)benzoyl]amino]-4-fluorophenyl]carbamate
CID 137353813
tert-butyl N-[4-fluoro-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamate
CID 137353546
N-(3-bromo-4-fluorophenyl)-3-methylsulfonylbenzamide
CID 115661329
tert-butyl N-[4-fluoro-3-[[4-(methylsulfanylmethyl)benzoyl]amino]phenyl]carbamate
CID 86930596
tert-butyl N-[3-[(4-ethoxy-3-methylbenzoyl)amino]-4-fluorophenyl]carbamate
CID 86938109
tert-butyl N-[(2S)-3-[3-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfonyl-2-methylpropyl]carbamate
CID 160774913

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-fluoro-3-[(3-methylsulfonylbenzoyl)amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-fluoro-3-[(3-methylsulfonylbenzoyl)amino]phenyl]carbamate (CID 137353839) is tert-butyl N-[4-fluoro-3-[(3-methylsulfonylbenzoyl)amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-fluoro-3-[(3-methylsulfonylbenzoyl)amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-fluoro-3-[(3-methylsulfonylbenzoyl)amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(F)c(NC(=O)c2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of tert-butyl N-[4-fluoro-3-[(3-methylsulfonylbenzoyl)amino]phenyl]carbamate?
The InChIKey is QPQALKKBVAPOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O5S/c1-19(2,3)27-18(24)21-13-8-9-15(20)16(11-13)22-17(23)12-6-5-7-14(10-12)28(4,25)26/h5-11H,1-4H3,(H,21,24)(H,22,23).
What are the key properties of tert-butyl N-[4-fluoro-3-[(3-methylsulfonylbenzoyl)amino]phenyl]carbamate?
tert-butyl N-[4-fluoro-3-[(3-methylsulfonylbenzoyl)amino]phenyl]carbamate has a molecular weight of 408.45 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-fluoro-3-[(3-methylsulfonylbenzoyl)amino]phenyl]carbamate is sourced from PubChem (CID 137353839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).