tert-butyl N-[2-[amino-[(E)-4-(4-aminophenyl)sulfinyloct-3-en-3-yl]amino]ethyl]-N-methylcarbamate

C22H38N4O3S — CID 142262128

IUPACtert-butyl N-[2-[amino-[(E)-4-(4-aminophenyl)sulfinyloct-3-en-3-yl]amino]ethyl]-N-methylcarbamate
SMILESCCCC/C(=C(/CC)N(N)CCN(C)C(=O)OC(C)(C)C)S(=O)c1ccc(N)cc1
InChIInChI=1S/C22H38N4O3S/c1-7-9-10-20(30(28)18-13-11-17(23)12-14-18)19(8-2)26(24)16-15-25(6)21(27)29-22(3,4)5/h11-14H,7-10,15-16,23-24H2,1-6H3/b20-19+
InChIKeyPQYHBOUYPMTSSZ-FMQUCBEESA-N
MW438.64 g/mol
LogP4.23
Rot. Bonds10

About tert-butyl N-[2-[amino-[(E)-4-(4-aminophenyl)sulfinyloct-3-en-3-yl]amino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[amino-[(E)-4-(4-aminophenyl)sulfinyloct-3-en-3-yl]amino]ethyl]-N-methylcarbamate (PubChem CID 142262128) has the molecular formula C22H38N4O3S and a molecular weight of 438.64 g/mol. Its IUPAC name is tert-butyl N-[2-[amino-[(E)-4-(4-aminophenyl)sulfinyloct-3-en-3-yl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[amino-[(E)-4-(4-aminophenyl)sulfinyloct-3-en-3-yl]amino]ethyl]-N-methylcarbamate
PubChem CID142262128
Molecular FormulaC22H38N4O3S
Molecular Weight438.64 g/mol
Exact Mass438.27
IUPAC Nametert-butyl N-[2-[amino-[(E)-4-(4-aminophenyl)sulfinyloct-3-en-3-yl]amino]ethyl]-N-methylcarbamate
SMILESCCCC/C(=C(/CC)N(N)CCN(C)C(=O)OC(C)(C)C)S(=O)c1ccc(N)cc1
InChIInChI=1S/C22H38N4O3S/c1-7-9-10-20(30(28)18-13-11-17(23)12-14-18)19(8-2)26(24)16-15-25(6)21(27)29-22(3,4)5/h11-14H,7-10,15-16,23-24H2,1-6H3/b20-19+
InChIKeyPQYHBOUYPMTSSZ-FMQUCBEESA-N
XLogP4.23
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[2-(4-aminophenyl)ethyl]-N-methylcarbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[amino-[(E)-4-(4-aminophenyl)sulfinyloct-3-en-3-yl]amino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[amino-[(E)-4-(4-aminophenyl)sulfinyloct-3-en-3-yl]amino]ethyl]-N-methylcarbamate (CID 142262128) is tert-butyl N-[2-[amino-[(E)-4-(4-aminophenyl)sulfinyloct-3-en-3-yl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[amino-[(E)-4-(4-aminophenyl)sulfinyloct-3-en-3-yl]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[amino-[(E)-4-(4-aminophenyl)sulfinyloct-3-en-3-yl]amino]ethyl]-N-methylcarbamate is CCCC/C(=C(/CC)N(N)CCN(C)C(=O)OC(C)(C)C)S(=O)c1ccc(N)cc1.
What is the InChIKey of tert-butyl N-[2-[amino-[(E)-4-(4-aminophenyl)sulfinyloct-3-en-3-yl]amino]ethyl]-N-methylcarbamate?
The InChIKey is PQYHBOUYPMTSSZ-FMQUCBEESA-N. The full InChI is InChI=1S/C22H38N4O3S/c1-7-9-10-20(30(28)18-13-11-17(23)12-14-18)19(8-2)26(24)16-15-25(6)21(27)29-22(3,4)5/h11-14H,7-10,15-16,23-24H2,1-6H3/b20-19+.
What are the key properties of tert-butyl N-[2-[amino-[(E)-4-(4-aminophenyl)sulfinyloct-3-en-3-yl]amino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[amino-[(E)-4-(4-aminophenyl)sulfinyloct-3-en-3-yl]amino]ethyl]-N-methylcarbamate has a molecular weight of 438.64 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[amino-[(E)-4-(4-aminophenyl)sulfinyloct-3-en-3-yl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 142262128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).