1-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylfuran-3-yl]-3-phenylurea

C17H22N4O4S — CID 44569903

IUPAC1-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylfuran-3-yl]-3-phenylurea
SMILESCc1oc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)Nc1ccccc1
InChIInChI=1S/C17H22N4O4S/c1-13-15(19-17(22)18-14-6-4-3-5-7-14)12-16(25-13)26(23,24)21-10-8-20(2)9-11-21/h3-7,12H,8-11H2,1-2H3,(H2,18,19,22)
InChIKeyVJVJSRDFIMSFEC-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.17
Rot. Bonds4

About 1-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylfuran-3-yl]-3-phenylurea

1-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylfuran-3-yl]-3-phenylurea (PubChem CID 44569903) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylfuran-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylfuran-3-yl]-3-phenylurea
PubChem CID44569903
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name1-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylfuran-3-yl]-3-phenylurea
SMILESCc1oc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)Nc1ccccc1
InChIInChI=1S/C17H22N4O4S/c1-13-15(19-17(22)18-14-6-4-3-5-7-14)12-16(25-13)26(23,24)21-10-8-20(2)9-11-21/h3-7,12H,8-11H2,1-2H3,(H2,18,19,22)
InChIKeyVJVJSRDFIMSFEC-UHFFFAOYSA-N
XLogP2.17
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylfuran-3-yl]-3-phenylurea?
The IUPAC name of 1-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylfuran-3-yl]-3-phenylurea (CID 44569903) is 1-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylfuran-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylfuran-3-yl]-3-phenylurea?
The canonical SMILES for 1-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylfuran-3-yl]-3-phenylurea is Cc1oc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)Nc1ccccc1.
What is the InChIKey of 1-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylfuran-3-yl]-3-phenylurea?
The InChIKey is VJVJSRDFIMSFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-13-15(19-17(22)18-14-6-4-3-5-7-14)12-16(25-13)26(23,24)21-10-8-20(2)9-11-21/h3-7,12H,8-11H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylfuran-3-yl]-3-phenylurea?
1-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylfuran-3-yl]-3-phenylurea has a molecular weight of 378.45 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylfuran-3-yl]-3-phenylurea is sourced from PubChem (CID 44569903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).