3-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid

C24H27Cl2F3N4O5S — CID 57342334

IUPAC3-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1c(Cl)ccc(S(=O)(=O)N(C)CCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26Cl2N4O3S.C2HF3O2/c1-15-18(23)8-9-19(21(15)24)32(30,31)28(3)13-10-20(29)27(2)14-16-4-6-17(7-5-16)22-25-11-12-26-22;3-2(4,5)1(6)7/h4-9H,10-14H2,1-3H3,(H,25,26);(H,6,7)
InChIKeyMVKBLCIGIJHSKX-UHFFFAOYSA-N
MW611.47 g/mol
LogP3.95
Rot. Bonds8

About 3-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid

3-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 57342334) has the molecular formula C24H27Cl2F3N4O5S and a molecular weight of 611.47 g/mol. Its IUPAC name is 3-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID57342334
Molecular FormulaC24H27Cl2F3N4O5S
Molecular Weight611.47 g/mol
Exact Mass610.10
IUPAC Name3-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1c(Cl)ccc(S(=O)(=O)N(C)CCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26Cl2N4O3S.C2HF3O2/c1-15-18(23)8-9-19(21(15)24)32(30,31)28(3)13-10-20(29)27(2)14-16-4-6-17(7-5-16)22-25-11-12-26-22;3-2(4,5)1(6)7/h4-9H,10-14H2,1-3H3,(H,25,26);(H,6,7)
InChIKeyMVKBLCIGIJHSKX-UHFFFAOYSA-N
XLogP3.95
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.47
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid (CID 57342334) is 3-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid is Cc1c(Cl)ccc(S(=O)(=O)N(C)CCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is MVKBLCIGIJHSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N4O3S.C2HF3O2/c1-15-18(23)8-9-19(21(15)24)32(30,31)28(3)13-10-20(29)27(2)14-16-4-6-17(7-5-16)22-25-11-12-26-22;3-2(4,5)1(6)7/h4-9H,10-14H2,1-3H3,(H,25,26);(H,6,7).
What are the key properties of 3-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid?
3-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 611.47 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 57342334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).