(2S,3S)-N,N-dimethyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide

C19H22N2O3S — CID 102330824

IUPAC(2S,3S)-N,N-dimethyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide
SMILESCc1ccc([C@H]2[C@@H](C(=O)N(C)C)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H22N2O3S/c1-13-5-9-15(10-6-13)17-18(19(22)20(3)4)21(17)25(23,24)16-11-7-14(2)8-12-16/h5-12,17-18H,1-4H3/t17-,18-,21?/m0/s1
InChIKeyFESNERGKFWEYPZ-GAOSQQNJSA-N
MW358.46 g/mol
LogP2.51
Rot. Bonds4

About (2S,3S)-N,N-dimethyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide

(2S,3S)-N,N-dimethyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide (PubChem CID 102330824) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is (2S,3S)-N,N-dimethyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N,N-dimethyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide
PubChem CID102330824
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name(2S,3S)-N,N-dimethyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide
SMILESCc1ccc([C@H]2[C@@H](C(=O)N(C)C)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H22N2O3S/c1-13-5-9-15(10-6-13)17-18(19(22)20(3)4)21(17)25(23,24)16-11-7-14(2)8-12-16/h5-12,17-18H,1-4H3/t17-,18-,21?/m0/s1
InChIKeyFESNERGKFWEYPZ-GAOSQQNJSA-N
XLogP2.51
TPSA57.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxamide
CID 15326329
(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxamide
CID 102330833
2,2-dimethyl-1-[(2R,3S)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propan-1-one
CID 15206931
(2R,3R)-3-tert-butyl-N,N-dimethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide
CID 102330847
2,2-dimethyl-1-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]propan-1-one
CID 10066920
methyl 3-[4-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 163165098
ethyl (E)-2-[(2S,3R)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-3-phenylprop-2-enoate
CID 177447242
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
(2S,3S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 24764030
trimethyl-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]silane
CID 15500792
methyl (2R,3S)-3-[3-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 163167177
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N,N-dimethyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide?
The IUPAC name of (2S,3S)-N,N-dimethyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide (CID 102330824) is (2S,3S)-N,N-dimethyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N,N-dimethyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide?
The canonical SMILES for (2S,3S)-N,N-dimethyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide is Cc1ccc([C@H]2[C@@H](C(=O)N(C)C)N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S,3S)-N,N-dimethyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide?
The InChIKey is FESNERGKFWEYPZ-GAOSQQNJSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-13-5-9-15(10-6-13)17-18(19(22)20(3)4)21(17)25(23,24)16-11-7-14(2)8-12-16/h5-12,17-18H,1-4H3/t17-,18-,21?/m0/s1.
What are the key properties of (2S,3S)-N,N-dimethyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide?
(2S,3S)-N,N-dimethyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide has a molecular weight of 358.46 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N,N-dimethyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide is sourced from PubChem (CID 102330824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).