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

C21H25N3O4S — CID 9159516

IUPACN-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-cyclopropyloxamide
SMILESCN(C)c1ccc([C@H](CNC(=O)C(=O)NC2CC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H25N3O4S/c1-24(2)17-12-8-15(9-13-17)19(29(27,28)18-6-4-3-5-7-18)14-22-20(25)21(26)23-16-10-11-16/h3-9,12-13,16,19H,10-11,14H2,1-2H3,(H,22,25)(H,23,26)/t19-/m0/s1
InChIKeyALDUQPQBWAYFJJ-IBGZPJMESA-N
MW415.52 g/mol
LogP1.66
Rot. Bonds7

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

N-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-cyclopropyloxamide (PubChem CID 9159516) 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'-cyclopropyloxamide.

Molecular Properties

Compound NameN-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-cyclopropyloxamide
PubChem CID9159516
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-cyclopropyloxamide
SMILESCN(C)c1ccc([C@H](CNC(=O)C(=O)NC2CC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H25N3O4S/c1-24(2)17-12-8-15(9-13-17)19(29(27,28)18-6-4-3-5-7-18)14-22-20(25)21(26)23-16-10-11-16/h3-9,12-13,16,19H,10-11,14H2,1-2H3,(H,22,25)(H,23,26)/t19-/m0/s1
InChIKeyALDUQPQBWAYFJJ-IBGZPJMESA-N
XLogP1.66
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.66
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'}

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Related Compounds

N'-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N-prop-2-enyloxamide
CID 9159524
N-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]acetamide
CID 9159203
N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]cyclohexanecarboxamide
CID 9159292
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-(benzenesulfonyl)-2-pyridin-3-ylethyl]-N'-cyclopentyloxamide
CID 9154296
N-[(2S)-2-(benzenesulfonyl)-2-pyridin-3-ylethyl]-N'-cyclohexyloxamide
CID 9154333
N-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]propane-1-sulfonamide
CID 9159185
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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-cyclopropyloxamide?
The IUPAC name of N-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-cyclopropyloxamide (CID 9159516) is N-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-cyclopropyloxamide.
What is the SMILES notation for N-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-cyclopropyloxamide?
The canonical SMILES for N-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-cyclopropyloxamide is CN(C)c1ccc([C@H](CNC(=O)C(=O)NC2CC2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-cyclopropyloxamide?
The InChIKey is ALDUQPQBWAYFJJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-24(2)17-12-8-15(9-13-17)19(29(27,28)18-6-4-3-5-7-18)14-22-20(25)21(26)23-16-10-11-16/h3-9,12-13,16,19H,10-11,14H2,1-2H3,(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'-cyclopropyloxamide?
N-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-cyclopropyloxamide has a molecular weight of 415.52 g/mol, XLogP of 1.66, 7 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'-cyclopropyloxamide is sourced from PubChem (CID 9159516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).