tert-butyl N-[2-(2-amino-5-sulfamoylanilino)ethyl]carbamate

C13H22N4O4S — CID 104932877

IUPACtert-butyl N-[2-(2-amino-5-sulfamoylanilino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1cc(S(N)(=O)=O)ccc1N
InChIInChI=1S/C13H22N4O4S/c1-13(2,3)21-12(18)17-7-6-16-11-8-9(22(15,19)20)4-5-10(11)14/h4-5,8,16H,6-7,14H2,1-3H3,(H,17,18)(H2,15,19,20)
InChIKeyRIVFIDMIHIGYMP-UHFFFAOYSA-N
MW330.41 g/mol
LogP0.85
Rot. Bonds5

About tert-butyl N-[2-(2-amino-5-sulfamoylanilino)ethyl]carbamate

tert-butyl N-[2-(2-amino-5-sulfamoylanilino)ethyl]carbamate (PubChem CID 104932877) has the molecular formula C13H22N4O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is tert-butyl N-[2-(2-amino-5-sulfamoylanilino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-amino-5-sulfamoylanilino)ethyl]carbamate
PubChem CID104932877
Molecular FormulaC13H22N4O4S
Molecular Weight330.41 g/mol
Exact Mass330.14
IUPAC Nametert-butyl N-[2-(2-amino-5-sulfamoylanilino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1cc(S(N)(=O)=O)ccc1N
InChIInChI=1S/C13H22N4O4S/c1-13(2,3)21-12(18)17-7-6-16-11-8-9(22(15,19)20)4-5-10(11)14/h4-5,8,16H,6-7,14H2,1-3H3,(H,17,18)(H2,15,19,20)
InChIKeyRIVFIDMIHIGYMP-UHFFFAOYSA-N
XLogP0.85
TPSA136.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 50.85
H-Bond Donors ≤ 54
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

3-[2-(2-amino-5-sulfamoylanilino)ethyl]-1,1-dimethylurea
CID 83116616
tert-butyl N-[2-(2-amino-5-methylsulfanylanilino)ethyl]carbamate
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tert-butyl N-[(E)-4-(2-amino-4-sulfamoylanilino)but-2-enyl]carbamate
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N-[2-(2-amino-4-sulfamoylanilino)ethyl]acetamide
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4-amino-3-[2-(dimethylamino)ethylamino]benzenesulfonamide
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tert-butyl N-[3-(2-amino-4-methylsulfonylanilino)propyl]carbamate
CID 104932809
tert-butyl N-[3-(2-iodo-4-sulfamoylanilino)-3-oxopropyl]carbamate
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tert-butyl N-[3-(2-chloro-4-sulfamoylanilino)-3-oxopropyl]carbamate
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4-amino-3-(6-hydroxyhexylamino)benzenesulfonamide
CID 107843856
tert-butyl N-[2-(2-amino-4-morpholin-4-ylsulfonylanilino)ethyl]carbamate
CID 50742681

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-amino-5-sulfamoylanilino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-amino-5-sulfamoylanilino)ethyl]carbamate (CID 104932877) is tert-butyl N-[2-(2-amino-5-sulfamoylanilino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-amino-5-sulfamoylanilino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-amino-5-sulfamoylanilino)ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1cc(S(N)(=O)=O)ccc1N.
What is the InChIKey of tert-butyl N-[2-(2-amino-5-sulfamoylanilino)ethyl]carbamate?
The InChIKey is RIVFIDMIHIGYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4S/c1-13(2,3)21-12(18)17-7-6-16-11-8-9(22(15,19)20)4-5-10(11)14/h4-5,8,16H,6-7,14H2,1-3H3,(H,17,18)(H2,15,19,20).
What are the key properties of tert-butyl N-[2-(2-amino-5-sulfamoylanilino)ethyl]carbamate?
tert-butyl N-[2-(2-amino-5-sulfamoylanilino)ethyl]carbamate has a molecular weight of 330.41 g/mol, XLogP of 0.85, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-amino-5-sulfamoylanilino)ethyl]carbamate is sourced from PubChem (CID 104932877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).