N,N-dimethyl-4-[2-[2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-oxoethyl]-1,2-oxazolidine-2-sulfonamide

C24H23Cl3F3N3O5S — CID 160992764

IUPACN,N-dimethyl-4-[2-[2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-oxoethyl]-1,2-oxazolidine-2-sulfonamide
SMILESCc1cc(C2=NO[C@@](c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)CC1CON(S(=O)(=O)N(C)C)C1
InChIInChI=1S/C24H23Cl3F3N3O5S/c1-13-6-15(4-5-17(13)21(34)7-14-11-33(37-12-14)39(35,36)32(2)3)20-10-23(38-31-20,24(28,29)30)16-8-18(25)22(27)19(26)9-16/h4-6,8-9,14H,7,10-12H2,1-3H3/t14?,23-/m0/s1
InChIKeyTUVXTDQWRRWRAP-AQJFCTLQSA-N
MW628.88 g/mol
LogP5.78
Rot. Bonds7

About N,N-dimethyl-4-[2-[2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-oxoethyl]-1,2-oxazolidine-2-sulfonamide

N,N-dimethyl-4-[2-[2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-oxoethyl]-1,2-oxazolidine-2-sulfonamide (PubChem CID 160992764) has the molecular formula C24H23Cl3F3N3O5S and a molecular weight of 628.88 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-[2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-oxoethyl]-1,2-oxazolidine-2-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-[2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-oxoethyl]-1,2-oxazolidine-2-sulfonamide
PubChem CID160992764
Molecular FormulaC24H23Cl3F3N3O5S
Molecular Weight628.88 g/mol
Exact Mass627.04
IUPAC NameN,N-dimethyl-4-[2-[2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-oxoethyl]-1,2-oxazolidine-2-sulfonamide
SMILESCc1cc(C2=NO[C@@](c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)CC1CON(S(=O)(=O)N(C)C)C1
InChIInChI=1S/C24H23Cl3F3N3O5S/c1-13-6-15(4-5-17(13)21(34)7-14-11-33(37-12-14)39(35,36)32(2)3)20-10-23(38-31-20,24(28,29)30)16-8-18(25)22(27)19(26)9-16/h4-6,8-9,14H,7,10-12H2,1-3H3/t14?,23-/m0/s1
InChIKeyTUVXTDQWRRWRAP-AQJFCTLQSA-N
XLogP5.78
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.88
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-[2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-oxoethyl]-1,2-oxazolidine-2-sulfonamide?
The IUPAC name of N,N-dimethyl-4-[2-[2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-oxoethyl]-1,2-oxazolidine-2-sulfonamide (CID 160992764) is N,N-dimethyl-4-[2-[2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-oxoethyl]-1,2-oxazolidine-2-sulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[2-[2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-oxoethyl]-1,2-oxazolidine-2-sulfonamide?
The canonical SMILES for N,N-dimethyl-4-[2-[2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-oxoethyl]-1,2-oxazolidine-2-sulfonamide is Cc1cc(C2=NO[C@@](c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)CC1CON(S(=O)(=O)N(C)C)C1.
What is the InChIKey of N,N-dimethyl-4-[2-[2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-oxoethyl]-1,2-oxazolidine-2-sulfonamide?
The InChIKey is TUVXTDQWRRWRAP-AQJFCTLQSA-N. The full InChI is InChI=1S/C24H23Cl3F3N3O5S/c1-13-6-15(4-5-17(13)21(34)7-14-11-33(37-12-14)39(35,36)32(2)3)20-10-23(38-31-20,24(28,29)30)16-8-18(25)22(27)19(26)9-16/h4-6,8-9,14H,7,10-12H2,1-3H3/t14?,23-/m0/s1.
What are the key properties of N,N-dimethyl-4-[2-[2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-oxoethyl]-1,2-oxazolidine-2-sulfonamide?
N,N-dimethyl-4-[2-[2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-oxoethyl]-1,2-oxazolidine-2-sulfonamide has a molecular weight of 628.88 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-[2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-oxoethyl]-1,2-oxazolidine-2-sulfonamide is sourced from PubChem (CID 160992764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).