1-[5-(benzenesulfonyl)-4-(1-methylimidazol-2-yl)thiophen-2-yl]-N-methylmethanamine;dihydrochloride

C16H19Cl2N3O2S2 — CID 68925241

IUPAC1-[5-(benzenesulfonyl)-4-(1-methylimidazol-2-yl)thiophen-2-yl]-N-methylmethanamine;dihydrochloride
SMILESCNCc1cc(-c2nccn2C)c(S(=O)(=O)c2ccccc2)s1.Cl.Cl
InChIInChI=1S/C16H17N3O2S2.2ClH/c1-17-11-12-10-14(15-18-8-9-19(15)2)16(22-12)23(20,21)13-6-4-3-5-7-13;;/h3-10,17H,11H2,1-2H3;2*1H
InChIKeyCTXFMHRSAQYTNX-UHFFFAOYSA-N
MW420.39 g/mol
LogP3.54
Rot. Bonds5

About 1-[5-(benzenesulfonyl)-4-(1-methylimidazol-2-yl)thiophen-2-yl]-N-methylmethanamine;dihydrochloride

1-[5-(benzenesulfonyl)-4-(1-methylimidazol-2-yl)thiophen-2-yl]-N-methylmethanamine;dihydrochloride (PubChem CID 68925241) has the molecular formula C16H19Cl2N3O2S2 and a molecular weight of 420.39 g/mol. Its IUPAC name is 1-[5-(benzenesulfonyl)-4-(1-methylimidazol-2-yl)thiophen-2-yl]-N-methylmethanamine;dihydrochloride.

Molecular Properties

Compound Name1-[5-(benzenesulfonyl)-4-(1-methylimidazol-2-yl)thiophen-2-yl]-N-methylmethanamine;dihydrochloride
PubChem CID68925241
Molecular FormulaC16H19Cl2N3O2S2
Molecular Weight420.39 g/mol
Exact Mass419.03
IUPAC Name1-[5-(benzenesulfonyl)-4-(1-methylimidazol-2-yl)thiophen-2-yl]-N-methylmethanamine;dihydrochloride
SMILESCNCc1cc(-c2nccn2C)c(S(=O)(=O)c2ccccc2)s1.Cl.Cl
InChIInChI=1S/C16H17N3O2S2.2ClH/c1-17-11-12-10-14(15-18-8-9-19(15)2)16(22-12)23(20,21)13-6-4-3-5-7-13;;/h3-10,17H,11H2,1-2H3;2*1H
InChIKeyCTXFMHRSAQYTNX-UHFFFAOYSA-N
XLogP3.54
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(benzenesulfonyl)-4-(1-methylimidazol-2-yl)thiophen-2-yl]-N-methylmethanamine;dihydrochloride?
The IUPAC name of 1-[5-(benzenesulfonyl)-4-(1-methylimidazol-2-yl)thiophen-2-yl]-N-methylmethanamine;dihydrochloride (CID 68925241) is 1-[5-(benzenesulfonyl)-4-(1-methylimidazol-2-yl)thiophen-2-yl]-N-methylmethanamine;dihydrochloride.
What is the SMILES notation for 1-[5-(benzenesulfonyl)-4-(1-methylimidazol-2-yl)thiophen-2-yl]-N-methylmethanamine;dihydrochloride?
The canonical SMILES for 1-[5-(benzenesulfonyl)-4-(1-methylimidazol-2-yl)thiophen-2-yl]-N-methylmethanamine;dihydrochloride is CNCc1cc(-c2nccn2C)c(S(=O)(=O)c2ccccc2)s1.Cl.Cl.
What is the InChIKey of 1-[5-(benzenesulfonyl)-4-(1-methylimidazol-2-yl)thiophen-2-yl]-N-methylmethanamine;dihydrochloride?
The InChIKey is CTXFMHRSAQYTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S2.2ClH/c1-17-11-12-10-14(15-18-8-9-19(15)2)16(22-12)23(20,21)13-6-4-3-5-7-13;;/h3-10,17H,11H2,1-2H3;2*1H.
What are the key properties of 1-[5-(benzenesulfonyl)-4-(1-methylimidazol-2-yl)thiophen-2-yl]-N-methylmethanamine;dihydrochloride?
1-[5-(benzenesulfonyl)-4-(1-methylimidazol-2-yl)thiophen-2-yl]-N-methylmethanamine;dihydrochloride has a molecular weight of 420.39 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(benzenesulfonyl)-4-(1-methylimidazol-2-yl)thiophen-2-yl]-N-methylmethanamine;dihydrochloride is sourced from PubChem (CID 68925241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).