(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxamide

C19H19F3N2O3S — CID 102330833

IUPAC(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2[C@H](C(=O)N(C)C)[C@@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H19F3N2O3S/c1-12-4-10-15(11-5-12)28(26,27)24-16(17(24)18(25)23(2)3)13-6-8-14(9-7-13)19(20,21)22/h4-11,16-17H,1-3H3/t16-,17-,24?/m0/s1
InChIKeyRVWDACRPMBQKQQ-FEVSBGBPSA-N
MW412.43 g/mol
LogP3.22
Rot. Bonds4

About (2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxamide

(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxamide (PubChem CID 102330833) has the molecular formula C19H19F3N2O3S and a molecular weight of 412.43 g/mol. Its IUPAC name is (2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxamide
PubChem CID102330833
Molecular FormulaC19H19F3N2O3S
Molecular Weight412.43 g/mol
Exact Mass412.11
IUPAC Name(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2[C@H](C(=O)N(C)C)[C@@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H19F3N2O3S/c1-12-4-10-15(11-5-12)28(26,27)24-16(17(24)18(25)23(2)3)13-6-8-14(9-7-13)19(20,21)22/h4-11,16-17H,1-3H3/t16-,17-,24?/m0/s1
InChIKeyRVWDACRPMBQKQQ-FEVSBGBPSA-N
XLogP3.22
TPSA57.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxamide?
The IUPAC name of (2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxamide (CID 102330833) is (2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxamide?
The canonical SMILES for (2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxamide is Cc1ccc(S(=O)(=O)N2[C@H](C(=O)N(C)C)[C@@H]2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxamide?
The InChIKey is RVWDACRPMBQKQQ-FEVSBGBPSA-N. The full InChI is InChI=1S/C19H19F3N2O3S/c1-12-4-10-15(11-5-12)28(26,27)24-16(17(24)18(25)23(2)3)13-6-8-14(9-7-13)19(20,21)22/h4-11,16-17H,1-3H3/t16-,17-,24?/m0/s1.
What are the key properties of (2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxamide?
(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxamide has a molecular weight of 412.43 g/mol, XLogP of 3.22, 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-[4-(trifluoromethyl)phenyl]aziridine-2-carboxamide is sourced from PubChem (CID 102330833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).