tert-butyl N-[2-[(2-amino-4-cyanophenyl)sulfonylamino]ethyl]carbamate

C14H20N4O4S — CID 104932801

IUPACtert-butyl N-[2-[(2-amino-4-cyanophenyl)sulfonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C14H20N4O4S/c1-14(2,3)22-13(19)17-6-7-18-23(20,21)12-5-4-10(9-15)8-11(12)16/h4-5,8,18H,6-7,16H2,1-3H3,(H,17,19)
InChIKeyRCWQVCBGQZBWLY-UHFFFAOYSA-N
MW340.41 g/mol
LogP0.94
Rot. Bonds5

About tert-butyl N-[2-[(2-amino-4-cyanophenyl)sulfonylamino]ethyl]carbamate

tert-butyl N-[2-[(2-amino-4-cyanophenyl)sulfonylamino]ethyl]carbamate (PubChem CID 104932801) has the molecular formula C14H20N4O4S and a molecular weight of 340.41 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-amino-4-cyanophenyl)sulfonylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-amino-4-cyanophenyl)sulfonylamino]ethyl]carbamate
PubChem CID104932801
Molecular FormulaC14H20N4O4S
Molecular Weight340.41 g/mol
Exact Mass340.12
IUPAC Nametert-butyl N-[2-[(2-amino-4-cyanophenyl)sulfonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C14H20N4O4S/c1-14(2,3)22-13(19)17-6-7-18-23(20,21)12-5-4-10(9-15)8-11(12)16/h4-5,8,18H,6-7,16H2,1-3H3,(H,17,19)
InChIKeyRCWQVCBGQZBWLY-UHFFFAOYSA-N
XLogP0.94
TPSA134.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[3-(2-amino-4-cyanophenoxy)propyl]carbamate
CID 130270700
2-[(2-amino-4-cyanophenyl)sulfonylamino]-N-propylacetamide
CID 64899777
tert-butyl N-[2-[(2-amino-5-fluorophenyl)sulfonylamino]ethyl]carbamate
CID 104932760
2-amino-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
CID 115357947
tert-butyl N-[2-[(5-amino-2,4-difluorophenyl)sulfonylamino]ethyl]carbamate
CID 104932750
2-[(2-amino-4-cyanophenyl)sulfonylamino]-N-methylacetamide
CID 64899773
2-amino-4-cyano-N-octylbenzenesulfonamide
CID 115566069
3-[(2-amino-4-cyanophenyl)sulfonylamino]-N,2,2-trimethylpropanamide
CID 106274931
2-amino-4-cyano-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115515150
2-amino-4-cyano-N-(2-methoxypropyl)benzenesulfonamide
CID 102694330
tert-butyl N-[2-[(3-amino-2,6-dimethylphenyl)sulfonylamino]ethyl]carbamate
CID 104932785
2-amino-4-cyano-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 64899992

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-amino-4-cyanophenyl)sulfonylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-amino-4-cyanophenyl)sulfonylamino]ethyl]carbamate (CID 104932801) is tert-butyl N-[2-[(2-amino-4-cyanophenyl)sulfonylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-amino-4-cyanophenyl)sulfonylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-amino-4-cyanophenyl)sulfonylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(C#N)cc1N.
What is the InChIKey of tert-butyl N-[2-[(2-amino-4-cyanophenyl)sulfonylamino]ethyl]carbamate?
The InChIKey is RCWQVCBGQZBWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4S/c1-14(2,3)22-13(19)17-6-7-18-23(20,21)12-5-4-10(9-15)8-11(12)16/h4-5,8,18H,6-7,16H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[2-[(2-amino-4-cyanophenyl)sulfonylamino]ethyl]carbamate?
tert-butyl N-[2-[(2-amino-4-cyanophenyl)sulfonylamino]ethyl]carbamate has a molecular weight of 340.41 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-amino-4-cyanophenyl)sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 104932801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).