N'-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N-prop-2-enyloxamide

C21H25N3O4S — CID 9159524

IUPACN'-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N-prop-2-enyloxamide
SMILESC=CCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H25N3O4S/c1-4-14-22-20(25)21(26)23-15-19(16-10-12-17(13-11-16)24(2)3)29(27,28)18-8-6-5-7-9-18/h4-13,19H,1,14-15H2,2-3H3,(H,22,25)(H,23,26)/t19-/m0/s1
InChIKeyGEYDNLSVCGIIKI-IBGZPJMESA-N
MW415.52 g/mol
LogP1.69
Rot. Bonds8

About N'-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N-prop-2-enyloxamide

N'-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N-prop-2-enyloxamide (PubChem CID 9159524) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N'-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N-prop-2-enyloxamide.

Molecular Properties

Compound NameN'-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N-prop-2-enyloxamide
PubChem CID9159524
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN'-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N-prop-2-enyloxamide
SMILESC=CCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H25N3O4S/c1-4-14-22-20(25)21(26)23-15-19(16-10-12-17(13-11-16)24(2)3)29(27,28)18-8-6-5-7-9-18/h4-13,19H,1,14-15H2,2-3H3,(H,22,25)(H,23,26)/t19-/m0/s1
InChIKeyGEYDNLSVCGIIKI-IBGZPJMESA-N
XLogP1.69
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]acetamide
CID 9159203
N-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-cyclopropyloxamide
CID 9159516
N-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-2-methylbenzamide
CID 9159352
N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-2-methylbenzamide
CID 9159358
N'-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-N-prop-2-enyloxamide
CID 7639168
N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]cyclohexanecarboxamide
CID 9159292
N'-[(2S)-2-(benzenesulfonyl)-2-phenylethyl]-N-methyloxamide
CID 9185098
N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-3-methylbenzamide
CID 9159372
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)sulfonylethyl]-N-methyloxamide
CID 9160093
N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]pyridine-3-carboxamide
CID 9159404
N-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]propane-1-sulfonamide
CID 9159185
N'-[(2R)-2-(4-propan-2-ylphenyl)sulfonyl-2-pyridin-3-ylethyl]-N-prop-2-enyloxamide
CID 9158051

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N-prop-2-enyloxamide?
The IUPAC name of N'-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N-prop-2-enyloxamide (CID 9159524) is N'-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N-prop-2-enyloxamide.
What is the SMILES notation for N'-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N-prop-2-enyloxamide?
The canonical SMILES for N'-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N-prop-2-enyloxamide is C=CCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N'-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N-prop-2-enyloxamide?
The InChIKey is GEYDNLSVCGIIKI-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-4-14-22-20(25)21(26)23-15-19(16-10-12-17(13-11-16)24(2)3)29(27,28)18-8-6-5-7-9-18/h4-13,19H,1,14-15H2,2-3H3,(H,22,25)(H,23,26)/t19-/m0/s1.
What are the key properties of N'-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N-prop-2-enyloxamide?
N'-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N-prop-2-enyloxamide has a molecular weight of 415.52 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N-prop-2-enyloxamide is sourced from PubChem (CID 9159524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).