bis(N-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-fluoro-3-methylphenyl]methanesulfonamide);methanol;hydrochloride

C25H37ClF2N6O5S2 — CID 159955160

IUPACbis(N-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-fluoro-3-methylphenyl]methanesulfonamide);methanol;hydrochloride
SMILESCO.Cc1c(CC2=NCCN2)ccc(NS(C)(=O)=O)c1F.Cc1c(CC2=NCCN2)ccc(NS(C)(=O)=O)c1F.Cl
InChIInChI=1S/2C12H16FN3O2S.CH4O.ClH/c2*1-8-9(7-11-14-5-6-15-11)3-4-10(12(8)13)16-19(2,17)18;1-2;/h2*3-4,16H,5-7H2,1-2H3,(H,14,15);2H,1H3;1H
InChIKeyQBUCPJUQJUTNFV-UHFFFAOYSA-N
MW639.19 g/mol
LogP2.13
Rot. Bonds8

About bis(N-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-fluoro-3-methylphenyl]methanesulfonamide);methanol;hydrochloride

bis(N-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-fluoro-3-methylphenyl]methanesulfonamide);methanol;hydrochloride (PubChem CID 159955160) has the molecular formula C25H37ClF2N6O5S2 and a molecular weight of 639.19 g/mol. Its IUPAC name is bis(N-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-fluoro-3-methylphenyl]methanesulfonamide);methanol;hydrochloride.

Molecular Properties

Compound Namebis(N-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-fluoro-3-methylphenyl]methanesulfonamide);methanol;hydrochloride
PubChem CID159955160
Molecular FormulaC25H37ClF2N6O5S2
Molecular Weight639.19 g/mol
Exact Mass638.19
IUPAC Namebis(N-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-fluoro-3-methylphenyl]methanesulfonamide);methanol;hydrochloride
SMILESCO.Cc1c(CC2=NCCN2)ccc(NS(C)(=O)=O)c1F.Cc1c(CC2=NCCN2)ccc(NS(C)(=O)=O)c1F.Cl
InChIInChI=1S/2C12H16FN3O2S.CH4O.ClH/c2*1-8-9(7-11-14-5-6-15-11)3-4-10(12(8)13)16-19(2,17)18;1-2;/h2*3-4,16H,5-7H2,1-2H3,(H,14,15);2H,1H3;1H
InChIKeyQBUCPJUQJUTNFV-UHFFFAOYSA-N
XLogP2.13
TPSA161.35 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.19
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of bis(N-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-fluoro-3-methylphenyl]methanesulfonamide);methanol;hydrochloride?
The IUPAC name of bis(N-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-fluoro-3-methylphenyl]methanesulfonamide);methanol;hydrochloride (CID 159955160) is bis(N-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-fluoro-3-methylphenyl]methanesulfonamide);methanol;hydrochloride.
What is the SMILES notation for bis(N-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-fluoro-3-methylphenyl]methanesulfonamide);methanol;hydrochloride?
The canonical SMILES for bis(N-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-fluoro-3-methylphenyl]methanesulfonamide);methanol;hydrochloride is CO.Cc1c(CC2=NCCN2)ccc(NS(C)(=O)=O)c1F.Cc1c(CC2=NCCN2)ccc(NS(C)(=O)=O)c1F.Cl.
What is the InChIKey of bis(N-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-fluoro-3-methylphenyl]methanesulfonamide);methanol;hydrochloride?
The InChIKey is QBUCPJUQJUTNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H16FN3O2S.CH4O.ClH/c2*1-8-9(7-11-14-5-6-15-11)3-4-10(12(8)13)16-19(2,17)18;1-2;/h2*3-4,16H,5-7H2,1-2H3,(H,14,15);2H,1H3;1H.
What are the key properties of bis(N-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-fluoro-3-methylphenyl]methanesulfonamide);methanol;hydrochloride?
bis(N-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-fluoro-3-methylphenyl]methanesulfonamide);methanol;hydrochloride has a molecular weight of 639.19 g/mol, XLogP of 2.13, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-fluoro-3-methylphenyl]methanesulfonamide);methanol;hydrochloride is sourced from PubChem (CID 159955160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).