(2S,3R)-N,N-dimethoxy-1-(4-methylphenyl)sulfonyl-3-propylaziridine-2-carboxamide

C15H22N2O5S — CID 11221560

IUPAC(2S,3R)-N,N-dimethoxy-1-(4-methylphenyl)sulfonyl-3-propylaziridine-2-carboxamide
SMILESCCC[C@@H]1[C@@H](C(=O)N(OC)OC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H22N2O5S/c1-5-6-13-14(15(18)17(21-3)22-4)16(13)23(19,20)12-9-7-11(2)8-10-12/h7-10,13-14H,5-6H2,1-4H3/t13-,14+,16?/m1/s1
InChIKeyZZMGRCSENIIEIY-CNYCQXTOSA-N
MW342.42 g/mol
LogP1.49
Rot. Bonds7

About (2S,3R)-N,N-dimethoxy-1-(4-methylphenyl)sulfonyl-3-propylaziridine-2-carboxamide

(2S,3R)-N,N-dimethoxy-1-(4-methylphenyl)sulfonyl-3-propylaziridine-2-carboxamide (PubChem CID 11221560) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is (2S,3R)-N,N-dimethoxy-1-(4-methylphenyl)sulfonyl-3-propylaziridine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N,N-dimethoxy-1-(4-methylphenyl)sulfonyl-3-propylaziridine-2-carboxamide
PubChem CID11221560
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name(2S,3R)-N,N-dimethoxy-1-(4-methylphenyl)sulfonyl-3-propylaziridine-2-carboxamide
SMILESCCC[C@@H]1[C@@H](C(=O)N(OC)OC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H22N2O5S/c1-5-6-13-14(15(18)17(21-3)22-4)16(13)23(19,20)12-9-7-11(2)8-10-12/h7-10,13-14H,5-6H2,1-4H3/t13-,14+,16?/m1/s1
InChIKeyZZMGRCSENIIEIY-CNYCQXTOSA-N
XLogP1.49
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3R)-N,N-dimethoxy-1-(4-methylphenyl)sulfonyl-3-propylaziridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol
CID 11334708
(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine
CID 7173720
methyl (2S,4R,5S)-4-iodo-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-2-carboxylate
CID 15408066
ethyl (E)-3-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]prop-2-enoate
CID 102342020
(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-4,5-dipropylimidazolidin-2-one
CID 162400217
[3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 134883970
methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577
2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol
CID 102091018
tert-butyl-dimethyl-[[1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methoxy]silane
CID 11269094
methyl (2R,6S)-4-hydroxy-6-methyl-1-(4-methylphenyl)sulfonyl-2-propyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 102519096
(2R,5R)-2,3-dimethyl-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole
CID 100960703

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N,N-dimethoxy-1-(4-methylphenyl)sulfonyl-3-propylaziridine-2-carboxamide?
The IUPAC name of (2S,3R)-N,N-dimethoxy-1-(4-methylphenyl)sulfonyl-3-propylaziridine-2-carboxamide (CID 11221560) is (2S,3R)-N,N-dimethoxy-1-(4-methylphenyl)sulfonyl-3-propylaziridine-2-carboxamide.
What is the SMILES notation for (2S,3R)-N,N-dimethoxy-1-(4-methylphenyl)sulfonyl-3-propylaziridine-2-carboxamide?
The canonical SMILES for (2S,3R)-N,N-dimethoxy-1-(4-methylphenyl)sulfonyl-3-propylaziridine-2-carboxamide is CCC[C@@H]1[C@@H](C(=O)N(OC)OC)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S,3R)-N,N-dimethoxy-1-(4-methylphenyl)sulfonyl-3-propylaziridine-2-carboxamide?
The InChIKey is ZZMGRCSENIIEIY-CNYCQXTOSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-5-6-13-14(15(18)17(21-3)22-4)16(13)23(19,20)12-9-7-11(2)8-10-12/h7-10,13-14H,5-6H2,1-4H3/t13-,14+,16?/m1/s1.
What are the key properties of (2S,3R)-N,N-dimethoxy-1-(4-methylphenyl)sulfonyl-3-propylaziridine-2-carboxamide?
(2S,3R)-N,N-dimethoxy-1-(4-methylphenyl)sulfonyl-3-propylaziridine-2-carboxamide has a molecular weight of 342.42 g/mol, XLogP of 1.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N,N-dimethoxy-1-(4-methylphenyl)sulfonyl-3-propylaziridine-2-carboxamide is sourced from PubChem (CID 11221560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).