tert-butyl N-[3-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]carbamate

C20H22FN3O4S — CID 9157247

IUPACtert-butyl N-[3-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)NNC(=O)CSc2ccccc2F)c1
InChIInChI=1S/C20H22FN3O4S/c1-20(2,3)28-19(27)22-14-8-6-7-13(11-14)18(26)24-23-17(25)12-29-16-10-5-4-9-15(16)21/h4-11H,12H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyNNHGQLSSAPCDME-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.73
Rot. Bonds5

About tert-butyl N-[3-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]carbamate

tert-butyl N-[3-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]carbamate (PubChem CID 9157247) has the molecular formula C20H22FN3O4S and a molecular weight of 419.48 g/mol. Its IUPAC name is tert-butyl N-[3-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]carbamate
PubChem CID9157247
Molecular FormulaC20H22FN3O4S
Molecular Weight419.48 g/mol
Exact Mass419.13
IUPAC Nametert-butyl N-[3-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)NNC(=O)CSc2ccccc2F)c1
InChIInChI=1S/C20H22FN3O4S/c1-20(2,3)28-19(27)22-14-8-6-7-13(11-14)18(26)24-23-17(25)12-29-16-10-5-4-9-15(16)21/h4-11H,12H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyNNHGQLSSAPCDME-UHFFFAOYSA-N
XLogP3.73
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]carbamate (CID 9157247) is tert-butyl N-[3-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(C(=O)NNC(=O)CSc2ccccc2F)c1.
What is the InChIKey of tert-butyl N-[3-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]carbamate?
The InChIKey is NNHGQLSSAPCDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4S/c1-20(2,3)28-19(27)22-14-8-6-7-13(11-14)18(26)24-23-17(25)12-29-16-10-5-4-9-15(16)21/h4-11H,12H2,1-3H3,(H,22,27)(H,23,25)(H,24,26).
What are the key properties of tert-butyl N-[3-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]carbamate?
tert-butyl N-[3-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]carbamate has a molecular weight of 419.48 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 9157247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).