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

C18H20N2O3S — CID 15326329

IUPAC(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2[C@H](C(=O)N(C)C)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C18H20N2O3S/c1-13-9-11-15(12-10-13)24(22,23)20-16(14-7-5-4-6-8-14)17(20)18(21)19(2)3/h4-12,16-17H,1-3H3/t16-,17-,20?/m0/s1
InChIKeyJXEWLJRVJPVTNP-NBJLRHFZSA-N
MW344.44 g/mol
LogP2.20
Rot. Bonds4

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

(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxamide (PubChem CID 15326329) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is (2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxamide
PubChem CID15326329
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2[C@H](C(=O)N(C)C)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C18H20N2O3S/c1-13-9-11-15(12-10-13)24(22,23)20-16(14-7-5-4-6-8-14)17(20)18(21)19(2)3/h4-12,16-17H,1-3H3/t16-,17-,20?/m0/s1
InChIKeyJXEWLJRVJPVTNP-NBJLRHFZSA-N
XLogP2.20
TPSA57.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.20
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-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide
CID 102330824
(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxamide
CID 102330833
2,2-dimethyl-1-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]propan-1-one
CID 10066920
(2R,3R)-3-tert-butyl-N,N-dimethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide
CID 102330847
2,2-dimethyl-1-[(2R,3S)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propan-1-one
CID 15206931
trimethyl-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]silane
CID 15500792
(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 134884122
(2S,3S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 24764030
(R)-[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanol
CID 102373671
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
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxamide?
The IUPAC name of (2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxamide (CID 15326329) is (2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxamide?
The canonical SMILES for (2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxamide is Cc1ccc(S(=O)(=O)N2[C@H](C(=O)N(C)C)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxamide?
The InChIKey is JXEWLJRVJPVTNP-NBJLRHFZSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-13-9-11-15(12-10-13)24(22,23)20-16(14-7-5-4-6-8-14)17(20)18(21)19(2)3/h4-12,16-17H,1-3H3/t16-,17-,20?/m0/s1.
What are the key properties of (2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxamide?
(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 2.20, 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-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxamide is sourced from PubChem (CID 15326329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).