3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylethyl]propanamide

C20H25ClN2O3S — CID 9159629

IUPAC3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylethyl]propanamide
SMILESCc1ccc(S(=O)(=O)[C@@H](CNC(=O)CCCl)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C20H25ClN2O3S/c1-15-4-10-18(11-5-15)27(25,26)19(14-22-20(24)12-13-21)16-6-8-17(9-7-16)23(2)3/h4-11,19H,12-14H2,1-3H3,(H,22,24)/t19-/m0/s1
InChIKeyDGIVGBYAQOLNEB-IBGZPJMESA-N
MW408.95 g/mol
LogP3.32
Rot. Bonds8

About 3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylethyl]propanamide

3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylethyl]propanamide (PubChem CID 9159629) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is 3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylethyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylethyl]propanamide
PubChem CID9159629
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC Name3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylethyl]propanamide
SMILESCc1ccc(S(=O)(=O)[C@@H](CNC(=O)CCCl)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C20H25ClN2O3S/c1-15-4-10-18(11-5-15)27(25,26)19(14-22-20(24)12-13-21)16-6-8-17(9-7-16)23(2)3/h4-11,19H,12-14H2,1-3H3,(H,22,24)/t19-/m0/s1
InChIKeyDGIVGBYAQOLNEB-IBGZPJMESA-N
XLogP3.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]propanamide
CID 9154652
N-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]acetamide
CID 9159203
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-[4-(dimethylamino)phenyl]ethyl]-3-methylbenzamide
CID 9159372
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)sulfonylethyl]-N-methyloxamide
CID 9160093
N'-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N-prop-2-enyloxamide
CID 9159524
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)sulfonylethyl]cyclopropanecarboxamide
CID 9160026
3-chloro-N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]propanamide
CID 9157472
N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]cyclohexanecarboxamide
CID 9159292
N-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-cyclopropyloxamide
CID 9159516
N-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]propane-1-sulfonamide
CID 9159185

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylethyl]propanamide?
The IUPAC name of 3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylethyl]propanamide (CID 9159629) is 3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylethyl]propanamide.
What is the SMILES notation for 3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylethyl]propanamide?
The canonical SMILES for 3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylethyl]propanamide is Cc1ccc(S(=O)(=O)[C@@H](CNC(=O)CCCl)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylethyl]propanamide?
The InChIKey is DGIVGBYAQOLNEB-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25ClN2O3S/c1-15-4-10-18(11-5-15)27(25,26)19(14-22-20(24)12-13-21)16-6-8-17(9-7-16)23(2)3/h4-11,19H,12-14H2,1-3H3,(H,22,24)/t19-/m0/s1.
What are the key properties of 3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylethyl]propanamide?
3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylethyl]propanamide has a molecular weight of 408.95 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylethyl]propanamide is sourced from PubChem (CID 9159629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).