1-benzoyl-N-(furan-2-ylmethyl)-4-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide

C29H27N3O5S — CID 68885177

IUPAC1-benzoyl-N-(furan-2-ylmethyl)-4-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide
SMILESO=C(NCc1ccco1)C1CN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)CCN1C(=O)c1ccccc1
InChIInChI=1S/C29H27N3O5S/c33-28(30-20-25-12-7-19-37-25)27-21-31(17-18-32(27)29(34)24-10-5-2-6-11-24)38(35,36)26-15-13-23(14-16-26)22-8-3-1-4-9-22/h1-16,19,27H,17-18,20-21H2,(H,30,33)
InChIKeyKTSSUNRPBOTALS-UHFFFAOYSA-N
MW529.62 g/mol
LogP3.78
Rot. Bonds7

About 1-benzoyl-N-(furan-2-ylmethyl)-4-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide

1-benzoyl-N-(furan-2-ylmethyl)-4-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide (PubChem CID 68885177) has the molecular formula C29H27N3O5S and a molecular weight of 529.62 g/mol. Its IUPAC name is 1-benzoyl-N-(furan-2-ylmethyl)-4-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name1-benzoyl-N-(furan-2-ylmethyl)-4-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide
PubChem CID68885177
Molecular FormulaC29H27N3O5S
Molecular Weight529.62 g/mol
Exact Mass529.17
IUPAC Name1-benzoyl-N-(furan-2-ylmethyl)-4-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide
SMILESO=C(NCc1ccco1)C1CN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)CCN1C(=O)c1ccccc1
InChIInChI=1S/C29H27N3O5S/c33-28(30-20-25-12-7-19-37-25)27-21-31(17-18-32(27)29(34)24-10-5-2-6-11-24)38(35,36)26-15-13-23(14-16-26)22-8-3-1-4-9-22/h1-16,19,27H,17-18,20-21H2,(H,30,33)
InChIKeyKTSSUNRPBOTALS-UHFFFAOYSA-N
XLogP3.78
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(benzenesulfonyl)-1-benzoylpiperazine-2-carboxylic acid
CID 44783605
4-(4-formylpiperazin-1-yl)sulfonyl-N-(furan-2-ylmethyl)benzamide
CID 19258176
4-(4-tert-butylphenyl)sulfonyl-N-(furan-2-ylmethyl)-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide
CID 68886800
(3R)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 1456683
(2R)-1-(4-chlorophenyl)sulfonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 1084870
1-(4-ethoxyphenyl)sulfonyl-N-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 2988575
N-(furan-2-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 1044182
N-(furan-2-ylmethyl)-2-[(4-phenylphenyl)sulfonylamino]acetamide
CID 87024650
(2S)-N-(furan-2-ylmethyl)-1-(3-nitrobenzoyl)pyrrolidine-2-carboxamide
CID 95160075
N-(furan-2-ylmethyl)-3-(2-methylmorpholin-4-yl)sulfonylbenzamide
CID 110343621
(3S)-N-[2-(furan-2-ylmethylcarbamoyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073677
4-[4-(furan-2-ylmethylsulfamoyl)benzoyl]morpholine-3-carboxylic acid
CID 119216622

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-N-(furan-2-ylmethyl)-4-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide?
The IUPAC name of 1-benzoyl-N-(furan-2-ylmethyl)-4-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide (CID 68885177) is 1-benzoyl-N-(furan-2-ylmethyl)-4-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for 1-benzoyl-N-(furan-2-ylmethyl)-4-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide?
The canonical SMILES for 1-benzoyl-N-(furan-2-ylmethyl)-4-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide is O=C(NCc1ccco1)C1CN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)CCN1C(=O)c1ccccc1.
What is the InChIKey of 1-benzoyl-N-(furan-2-ylmethyl)-4-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide?
The InChIKey is KTSSUNRPBOTALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5S/c33-28(30-20-25-12-7-19-37-25)27-21-31(17-18-32(27)29(34)24-10-5-2-6-11-24)38(35,36)26-15-13-23(14-16-26)22-8-3-1-4-9-22/h1-16,19,27H,17-18,20-21H2,(H,30,33).
What are the key properties of 1-benzoyl-N-(furan-2-ylmethyl)-4-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide?
1-benzoyl-N-(furan-2-ylmethyl)-4-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide has a molecular weight of 529.62 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-N-(furan-2-ylmethyl)-4-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 68885177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).