(2R,3R)-3-tert-butyl-N,N-dimethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide

C16H24N2O3S — CID 102330847

IUPAC(2R,3R)-3-tert-butyl-N,N-dimethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2[C@H](C(C)(C)C)[C@@H]2C(=O)N(C)C)cc1
InChIInChI=1S/C16H24N2O3S/c1-11-7-9-12(10-8-11)22(20,21)18-13(15(19)17(5)6)14(18)16(2,3)4/h7-10,13-14H,1-6H3/t13-,14+,18?/m1/s1
InChIKeyAIMYKMLATOFCCU-RMAOKOMNSA-N
MW324.45 g/mol
LogP1.87
Rot. Bonds3

About (2R,3R)-3-tert-butyl-N,N-dimethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide

(2R,3R)-3-tert-butyl-N,N-dimethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide (PubChem CID 102330847) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is (2R,3R)-3-tert-butyl-N,N-dimethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R)-3-tert-butyl-N,N-dimethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide
PubChem CID102330847
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name(2R,3R)-3-tert-butyl-N,N-dimethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2[C@H](C(C)(C)C)[C@@H]2C(=O)N(C)C)cc1
InChIInChI=1S/C16H24N2O3S/c1-11-7-9-12(10-8-11)22(20,21)18-13(15(19)17(5)6)14(18)16(2,3)4/h7-10,13-14H,1-6H3/t13-,14+,18?/m1/s1
InChIKeyAIMYKMLATOFCCU-RMAOKOMNSA-N
XLogP1.87
TPSA57.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.87
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-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
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
2,2-dimethyl-1-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]propan-1-one
CID 10066920
(3S)-N,N-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1167375
(2S)-N,N-dimethyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178459
(3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156240
methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577
(2S,3R)-N,N-dimethoxy-1-(4-methylphenyl)sulfonyl-3-propylaziridine-2-carboxamide
CID 11221560

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-tert-butyl-N,N-dimethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide?
The IUPAC name of (2R,3R)-3-tert-butyl-N,N-dimethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide (CID 102330847) is (2R,3R)-3-tert-butyl-N,N-dimethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide.
What is the SMILES notation for (2R,3R)-3-tert-butyl-N,N-dimethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide?
The canonical SMILES for (2R,3R)-3-tert-butyl-N,N-dimethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide is Cc1ccc(S(=O)(=O)N2[C@H](C(C)(C)C)[C@@H]2C(=O)N(C)C)cc1.
What is the InChIKey of (2R,3R)-3-tert-butyl-N,N-dimethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide?
The InChIKey is AIMYKMLATOFCCU-RMAOKOMNSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-11-7-9-12(10-8-11)22(20,21)18-13(15(19)17(5)6)14(18)16(2,3)4/h7-10,13-14H,1-6H3/t13-,14+,18?/m1/s1.
What are the key properties of (2R,3R)-3-tert-butyl-N,N-dimethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide?
(2R,3R)-3-tert-butyl-N,N-dimethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide has a molecular weight of 324.45 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-tert-butyl-N,N-dimethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide is sourced from PubChem (CID 102330847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).