N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,N',N'-trimethyl-1-phenylethane-1,2-diamine

C32H33ClN4O2S2 — CID 59631639

About N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,N',N'-trimethyl-1-phenylethane-1,2-diamine

N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,N',N'-trimethyl-1-phenylethane-1,2-diamine (PubChem CID 59631639) has the molecular formula C32H33ClN4O2S2 and a molecular weight of 605.23 g/mol. Its IUPAC name is N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,N',N'-trimethyl-1-phenylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,N',N'-trimethyl-1-phenylethane-1,2-diamine
• PubChem CID: 59631639
• Molecular Formula: C32H33ClN4O2S2
• Molecular Weight: 605.23 g/mol
• Exact Mass: 604.17
• IUPAC Name: N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,N',N'-trimethyl-1-phenylethane-1,2-diamine
• SMILES: CN(C)CC(c1ccccc1)N(C)Cc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1
• InChI: InChI=1S/C32H33ClN4O2S2/c1-35(2)22-30(23-11-6-5-7-12-23)36(3)21-25-20-29(37(34-25)28-16-9-8-15-27(28)33)32-18-17-31(40-32)24-13-10-14-26(19-24)41(4,38)39/h5-20,30H,21-22H2,1-4H3
• InChIKey: PGNWBVWDKDVKAA-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 58.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.23
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,N',N'-trimethyl-1-phenylethane-1,2-diamine?

The IUPAC name of N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,N',N'-trimethyl-1-phenylethane-1,2-diamine (CID 59631639) is N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,N',N'-trimethyl-1-phenylethane-1,2-diamine.

What is the SMILES notation for N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,N',N'-trimethyl-1-phenylethane-1,2-diamine?

The canonical SMILES for N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,N',N'-trimethyl-1-phenylethane-1,2-diamine is CN(C)CC(c1ccccc1)N(C)Cc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1.

What is the InChIKey of N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,N',N'-trimethyl-1-phenylethane-1,2-diamine?

The InChIKey is PGNWBVWDKDVKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN4O2S2/c1-35(2)22-30(23-11-6-5-7-12-23)36(3)21-25-20-29(37(34-25)28-16-9-8-15-27(28)33)32-18-17-31(40-32)24-13-10-14-26(19-24)41(4,38)39/h5-20,30H,21-22H2,1-4H3.

What are the key properties of N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,N',N'-trimethyl-1-phenylethane-1,2-diamine?

N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,N',N'-trimethyl-1-phenylethane-1,2-diamine has a molecular weight of 605.23 g/mol, XLogP of 7.06, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,N',N'-trimethyl-1-phenylethane-1,2-diamine is sourced from PubChem (CID 59631639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).