3-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide

C24H29N3O4S — CID 55960611

IUPAC3-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)CCNS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C24H29N3O4S/c1-6-18-8-7-9-20(16-18)26-22(28)17-27(5)23(29)14-15-25-32(30,31)21-12-10-19(11-13-21)24(2,3)4/h1,7-13,16,25H,14-15,17H2,2-5H3,(H,26,28)
InChIKeyQFXMFBLNHGLJMV-UHFFFAOYSA-N
MW455.58 g/mol
LogP2.73
Rot. Bonds8

About 3-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide

3-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide (PubChem CID 55960611) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide
PubChem CID55960611
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name3-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)CCNS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C24H29N3O4S/c1-6-18-8-7-9-20(16-18)26-22(28)17-27(5)23(29)14-15-25-32(30,31)21-12-10-19(11-13-21)24(2,3)4/h1,7-13,16,25H,14-15,17H2,2-5H3,(H,26,28)
InChIKeyQFXMFBLNHGLJMV-UHFFFAOYSA-N
XLogP2.73
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide
CID 55958187
3-[(3-acetylphenyl)sulfonylamino]-N-(3-ethynylphenyl)propanamide
CID 36673402
N-(3-ethynylphenyl)-3-(methanesulfonamido)propanamide
CID 47028332
4-(2,5-dimethylthiophen-3-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-4-oxobutanamide
CID 55960610
3-(2-ethoxyphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide
CID 55811040
3-[(4-acetamidophenyl)sulfonylamino]-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylpropanamide
CID 27793241
N-(2-anilino-2-oxoethyl)-3-[(2,5-dimethylphenyl)sulfonylamino]-N-methylpropanamide
CID 46822994
4-tert-butyl-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide
CID 31063301
4-tert-butyl-N-(3-ethynylphenyl)benzamide
CID 60712469
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[4-(2-methylpropyl)phenyl]acetamide
CID 55959084
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide
CID 55810844
3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
CID 55835265

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide?
The IUPAC name of 3-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide (CID 55960611) is 3-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide.
What is the SMILES notation for 3-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide?
The canonical SMILES for 3-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide is C#Cc1cccc(NC(=O)CN(C)C(=O)CCNS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 3-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide?
The InChIKey is QFXMFBLNHGLJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-6-18-8-7-9-20(16-18)26-22(28)17-27(5)23(29)14-15-25-32(30,31)21-12-10-19(11-13-21)24(2,3)4/h1,7-13,16,25H,14-15,17H2,2-5H3,(H,26,28).
What are the key properties of 3-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide?
3-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide has a molecular weight of 455.58 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide is sourced from PubChem (CID 55960611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).