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

C19H21FN2O3S — CID 78865639

IUPACtert-butyl N-[4-fluoro-3-[(4-methylsulfanylbenzoyl)amino]phenyl]carbamate
SMILESCSc1ccc(C(=O)Nc2cc(NC(=O)OC(C)(C)C)ccc2F)cc1
InChIInChI=1S/C19H21FN2O3S/c1-19(2,3)25-18(24)21-13-7-10-15(20)16(11-13)22-17(23)12-5-8-14(26-4)9-6-12/h5-11H,1-4H3,(H,21,24)(H,22,23)
InChIKeyCKYVFRJGDAZTTI-UHFFFAOYSA-N
MW376.45 g/mol
LogP5.15
Rot. Bonds4

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

tert-butyl N-[4-fluoro-3-[(4-methylsulfanylbenzoyl)amino]phenyl]carbamate (PubChem CID 78865639) has the molecular formula C19H21FN2O3S and a molecular weight of 376.45 g/mol. Its IUPAC name is tert-butyl N-[4-fluoro-3-[(4-methylsulfanylbenzoyl)amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-fluoro-3-[(4-methylsulfanylbenzoyl)amino]phenyl]carbamate
PubChem CID78865639
Molecular FormulaC19H21FN2O3S
Molecular Weight376.45 g/mol
Exact Mass376.13
IUPAC Nametert-butyl N-[4-fluoro-3-[(4-methylsulfanylbenzoyl)amino]phenyl]carbamate
SMILESCSc1ccc(C(=O)Nc2cc(NC(=O)OC(C)(C)C)ccc2F)cc1
InChIInChI=1S/C19H21FN2O3S/c1-19(2,3)25-18(24)21-13-7-10-15(20)16(11-13)22-17(23)12-5-8-14(26-4)9-6-12/h5-11H,1-4H3,(H,21,24)(H,22,23)
InChIKeyCKYVFRJGDAZTTI-UHFFFAOYSA-N
XLogP5.15
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.45
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-fluoro-3-[[4-(methylsulfanylmethyl)benzoyl]amino]phenyl]carbamate
CID 86930596
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
tert-butyl N-[4-fluoro-3-[[4-(5-methylpyrazol-1-yl)benzoyl]amino]phenyl]carbamate
CID 166186575
tert-butyl N-[3-[(4-ethoxy-3-methylbenzoyl)amino]-4-fluorophenyl]carbamate
CID 86938109
tert-butyl N-[4-fluoro-3-[(3-methylsulfonylbenzoyl)amino]phenyl]carbamate
CID 137353839
tert-butyl N-[5-[(3-acetamidobenzoyl)amino]-2-fluorophenyl]carbamate
CID 55768268
tert-butyl N-[2-[(4-methylsulfanylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 170184561
tert-butyl N-[2-fluoro-5-[(1-methylpyrazole-4-carbonyl)amino]phenyl]carbamate
CID 51090415
tert-butyl N-[2-fluoro-5-[[4-(4-methylpyrazol-1-yl)benzoyl]amino]phenyl]carbamate
CID 55801691
N-(3-bromo-4-fluorophenyl)-4-methylsulfanylbenzamide
CID 113245194
tert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate
CID 107241007

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-fluoro-3-[(4-methylsulfanylbenzoyl)amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-fluoro-3-[(4-methylsulfanylbenzoyl)amino]phenyl]carbamate (CID 78865639) is tert-butyl N-[4-fluoro-3-[(4-methylsulfanylbenzoyl)amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-fluoro-3-[(4-methylsulfanylbenzoyl)amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-fluoro-3-[(4-methylsulfanylbenzoyl)amino]phenyl]carbamate is CSc1ccc(C(=O)Nc2cc(NC(=O)OC(C)(C)C)ccc2F)cc1.
What is the InChIKey of tert-butyl N-[4-fluoro-3-[(4-methylsulfanylbenzoyl)amino]phenyl]carbamate?
The InChIKey is CKYVFRJGDAZTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3S/c1-19(2,3)25-18(24)21-13-7-10-15(20)16(11-13)22-17(23)12-5-8-14(26-4)9-6-12/h5-11H,1-4H3,(H,21,24)(H,22,23).
What are the key properties of tert-butyl N-[4-fluoro-3-[(4-methylsulfanylbenzoyl)amino]phenyl]carbamate?
tert-butyl N-[4-fluoro-3-[(4-methylsulfanylbenzoyl)amino]phenyl]carbamate has a molecular weight of 376.45 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-fluoro-3-[(4-methylsulfanylbenzoyl)amino]phenyl]carbamate is sourced from PubChem (CID 78865639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).