methyl 5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate

C24H27N3O4S — CID 2809933

IUPACmethyl 5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1C
InChIInChI=1S/C24H27N3O4S/c1-25-21(24(28)31-2)13-14-22(25)32(29,30)27-17-15-26(16-18-27)23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,23H,15-18H2,1-2H3
InChIKeyBYDNVKNMIDPGNG-UHFFFAOYSA-N
MW453.56 g/mol
LogP2.91
Rot. Bonds6

About methyl 5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate

methyl 5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 2809933) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is methyl 5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate
PubChem CID2809933
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Namemethyl 5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1C
InChIInChI=1S/C24H27N3O4S/c1-25-21(24(28)31-2)13-14-22(25)32(29,30)27-17-15-26(16-18-27)23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,23H,15-18H2,1-2H3
InChIKeyBYDNVKNMIDPGNG-UHFFFAOYSA-N
XLogP2.91
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate (CID 2809933) is methyl 5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate is COC(=O)c1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1C.
What is the InChIKey of methyl 5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate?
The InChIKey is BYDNVKNMIDPGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-25-21(24(28)31-2)13-14-22(25)32(29,30)27-17-15-26(16-18-27)23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,23H,15-18H2,1-2H3.
What are the key properties of methyl 5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate?
methyl 5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 453.56 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2809933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).