3-(tert-butylamino)-3-(3-methoxyanilino)-2-propan-2-ylsulfonylprop-2-enenitrile

C17H25N3O3S — CID 70149956

IUPAC3-(tert-butylamino)-3-(3-methoxyanilino)-2-propan-2-ylsulfonylprop-2-enenitrile
SMILESCOc1cccc(NC(NC(C)(C)C)=C(C#N)S(=O)(=O)C(C)C)c1
InChIInChI=1S/C17H25N3O3S/c1-12(2)24(21,22)15(11-18)16(20-17(3,4)5)19-13-8-7-9-14(10-13)23-6/h7-10,12,19-20H,1-6H3
InChIKeyXGVKZAKKVDKPGB-UHFFFAOYSA-N
MW351.47 g/mol
LogP3.01
Rot. Bonds6

About 3-(tert-butylamino)-3-(3-methoxyanilino)-2-propan-2-ylsulfonylprop-2-enenitrile

3-(tert-butylamino)-3-(3-methoxyanilino)-2-propan-2-ylsulfonylprop-2-enenitrile (PubChem CID 70149956) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is 3-(tert-butylamino)-3-(3-methoxyanilino)-2-propan-2-ylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-(tert-butylamino)-3-(3-methoxyanilino)-2-propan-2-ylsulfonylprop-2-enenitrile
PubChem CID70149956
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name3-(tert-butylamino)-3-(3-methoxyanilino)-2-propan-2-ylsulfonylprop-2-enenitrile
SMILESCOc1cccc(NC(NC(C)(C)C)=C(C#N)S(=O)(=O)C(C)C)c1
InChIInChI=1S/C17H25N3O3S/c1-12(2)24(21,22)15(11-18)16(20-17(3,4)5)19-13-8-7-9-14(10-13)23-6/h7-10,12,19-20H,1-6H3
InChIKeyXGVKZAKKVDKPGB-UHFFFAOYSA-N
XLogP3.01
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxyanilino)-2,3-dimethylbutanenitrile
CID 60990481
1-cyano-3-(3-methoxyphenyl)urea
CID 22351200
(3S)-3-N-tert-butyl-1-N-(3-methoxyphenyl)piperidine-1,3-dicarboxamide
CID 7435243
N-(3-cyanophenyl)-N'-(3-methoxyphenyl)-2,2-dimethylpropanediamide
CID 108969395
2-hydroxy-N-(3-methoxyphenyl)propanamide
CID 82125804
(2S)-2-chloro-N-(3-methoxyphenyl)propanamide
CID 6591303
methane;N-(3-methoxyphenyl)acetamide
CID 161026095
4-hydroxy-N-(3-methoxyphenyl)pentanamide
CID 79017987
N-(cyanomethyl)-N'-(3-methoxyphenyl)oxamide
CID 43315934
3-amino-N-(3-methoxyphenyl)-3-methylbutanamide
CID 64683747
(2R)-2-(3-cyanophenoxy)-N-(3-methoxyphenyl)propanamide
CID 7964267
1-[1-(4-tert-butylphenyl)ethyl]-3-(3-methoxyphenyl)urea
CID 133204286

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-3-(3-methoxyanilino)-2-propan-2-ylsulfonylprop-2-enenitrile?
The IUPAC name of 3-(tert-butylamino)-3-(3-methoxyanilino)-2-propan-2-ylsulfonylprop-2-enenitrile (CID 70149956) is 3-(tert-butylamino)-3-(3-methoxyanilino)-2-propan-2-ylsulfonylprop-2-enenitrile.
What is the SMILES notation for 3-(tert-butylamino)-3-(3-methoxyanilino)-2-propan-2-ylsulfonylprop-2-enenitrile?
The canonical SMILES for 3-(tert-butylamino)-3-(3-methoxyanilino)-2-propan-2-ylsulfonylprop-2-enenitrile is COc1cccc(NC(NC(C)(C)C)=C(C#N)S(=O)(=O)C(C)C)c1.
What is the InChIKey of 3-(tert-butylamino)-3-(3-methoxyanilino)-2-propan-2-ylsulfonylprop-2-enenitrile?
The InChIKey is XGVKZAKKVDKPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-12(2)24(21,22)15(11-18)16(20-17(3,4)5)19-13-8-7-9-14(10-13)23-6/h7-10,12,19-20H,1-6H3.
What are the key properties of 3-(tert-butylamino)-3-(3-methoxyanilino)-2-propan-2-ylsulfonylprop-2-enenitrile?
3-(tert-butylamino)-3-(3-methoxyanilino)-2-propan-2-ylsulfonylprop-2-enenitrile has a molecular weight of 351.47 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-3-(3-methoxyanilino)-2-propan-2-ylsulfonylprop-2-enenitrile is sourced from PubChem (CID 70149956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).