tert-butyl N-[2-[(5-amino-2,4-difluorophenyl)sulfonylamino]ethyl]carbamate

C13H19F2N3O4S — CID 104932750

IUPACtert-butyl N-[2-[(5-amino-2,4-difluorophenyl)sulfonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNS(=O)(=O)c1cc(N)c(F)cc1F
InChIInChI=1S/C13H19F2N3O4S/c1-13(2,3)22-12(19)17-4-5-18-23(20,21)11-7-10(16)8(14)6-9(11)15/h6-7,18H,4-5,16H2,1-3H3,(H,17,19)
InChIKeyWDFMVZHLZVPRHZ-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.35
Rot. Bonds5

About tert-butyl N-[2-[(5-amino-2,4-difluorophenyl)sulfonylamino]ethyl]carbamate

tert-butyl N-[2-[(5-amino-2,4-difluorophenyl)sulfonylamino]ethyl]carbamate (PubChem CID 104932750) has the molecular formula C13H19F2N3O4S and a molecular weight of 351.38 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-amino-2,4-difluorophenyl)sulfonylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-amino-2,4-difluorophenyl)sulfonylamino]ethyl]carbamate
PubChem CID104932750
Molecular FormulaC13H19F2N3O4S
Molecular Weight351.38 g/mol
Exact Mass351.11
IUPAC Nametert-butyl N-[2-[(5-amino-2,4-difluorophenyl)sulfonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNS(=O)(=O)c1cc(N)c(F)cc1F
InChIInChI=1S/C13H19F2N3O4S/c1-13(2,3)22-12(19)17-4-5-18-23(20,21)11-7-10(16)8(14)6-9(11)15/h6-7,18H,4-5,16H2,1-3H3,(H,17,19)
InChIKeyWDFMVZHLZVPRHZ-UHFFFAOYSA-N
XLogP1.35
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(2-amino-5-fluorophenyl)sulfonylamino]ethyl]carbamate
CID 104932760
tert-butyl N-[2-[(2-amino-4-cyanophenyl)sulfonylamino]ethyl]carbamate
CID 104932801
5-amino-2,4-difluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 65103582
tert-butyl N-[2-[(3-fluorophenyl)sulfonylamino]ethyl]carbamate
CID 164548562
tert-butyl N-[2-[(3-amino-2,6-dimethylphenyl)sulfonylamino]ethyl]carbamate
CID 104932785
tert-butyl N-[2-(sulfamoylamino)ethyl]carbamate
CID 86657941
tert-butyl N-[2-(2,3,5,6-tetrafluoroanilino)ethyl]carbamate
CID 107644133
tert-butyl N-[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamate
CID 162639899
tert-butyl N-[2-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylamino]ethyl]carbamate
CID 90326401
tert-butyl N-[2-(2-amino-4-chloro-5-fluoroanilino)ethyl]carbamate
CID 114517992
2-[(5-amino-2,4-difluorophenyl)sulfonylamino]-N-propylpropanamide
CID 61476091
tert-butyl N-[2-(2-amino-5-fluoroanilino)ethyl]carbamate
CID 114518011

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-amino-2,4-difluorophenyl)sulfonylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-amino-2,4-difluorophenyl)sulfonylamino]ethyl]carbamate (CID 104932750) is tert-butyl N-[2-[(5-amino-2,4-difluorophenyl)sulfonylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-amino-2,4-difluorophenyl)sulfonylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-amino-2,4-difluorophenyl)sulfonylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNS(=O)(=O)c1cc(N)c(F)cc1F.
What is the InChIKey of tert-butyl N-[2-[(5-amino-2,4-difluorophenyl)sulfonylamino]ethyl]carbamate?
The InChIKey is WDFMVZHLZVPRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O4S/c1-13(2,3)22-12(19)17-4-5-18-23(20,21)11-7-10(16)8(14)6-9(11)15/h6-7,18H,4-5,16H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[2-[(5-amino-2,4-difluorophenyl)sulfonylamino]ethyl]carbamate?
tert-butyl N-[2-[(5-amino-2,4-difluorophenyl)sulfonylamino]ethyl]carbamate has a molecular weight of 351.38 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-amino-2,4-difluorophenyl)sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 104932750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).