N-[4-[4-(5-methylfuran-2-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide

C27H25NO3S — CID 162022172

IUPACN-[4-[4-(5-methylfuran-2-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide
SMILESCc1ccc(CCC(=O)Cc2ccc(NS(=O)c3ccccc3-c3ccccc3)cc2)o1
InChIInChI=1S/C27H25NO3S/c1-20-11-17-25(31-20)18-16-24(29)19-21-12-14-23(15-13-21)28-32(30)27-10-6-5-9-26(27)22-7-3-2-4-8-22/h2-15,17,28H,16,18-19H2,1H3
InChIKeyYUWRMDBTBRTFNS-UHFFFAOYSA-N
MW443.57 g/mol
LogP6.13
Rot. Bonds9

About N-[4-[4-(5-methylfuran-2-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide

N-[4-[4-(5-methylfuran-2-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide (PubChem CID 162022172) has the molecular formula C27H25NO3S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[4-[4-(5-methylfuran-2-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide.

Molecular Properties

Compound NameN-[4-[4-(5-methylfuran-2-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide
PubChem CID162022172
Molecular FormulaC27H25NO3S
Molecular Weight443.57 g/mol
Exact Mass443.16
IUPAC NameN-[4-[4-(5-methylfuran-2-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide
SMILESCc1ccc(CCC(=O)Cc2ccc(NS(=O)c3ccccc3-c3ccccc3)cc2)o1
InChIInChI=1S/C27H25NO3S/c1-20-11-17-25(31-20)18-16-24(29)19-21-12-14-23(15-13-21)28-32(30)27-10-6-5-9-26(27)22-7-3-2-4-8-22/h2-15,17,28H,16,18-19H2,1H3
InChIKeyYUWRMDBTBRTFNS-UHFFFAOYSA-N
XLogP6.13
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(5-methylfuran-2-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide?
The IUPAC name of N-[4-[4-(5-methylfuran-2-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide (CID 162022172) is N-[4-[4-(5-methylfuran-2-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide.
What is the SMILES notation for N-[4-[4-(5-methylfuran-2-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide?
The canonical SMILES for N-[4-[4-(5-methylfuran-2-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide is Cc1ccc(CCC(=O)Cc2ccc(NS(=O)c3ccccc3-c3ccccc3)cc2)o1.
What is the InChIKey of N-[4-[4-(5-methylfuran-2-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide?
The InChIKey is YUWRMDBTBRTFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3S/c1-20-11-17-25(31-20)18-16-24(29)19-21-12-14-23(15-13-21)28-32(30)27-10-6-5-9-26(27)22-7-3-2-4-8-22/h2-15,17,28H,16,18-19H2,1H3.
What are the key properties of N-[4-[4-(5-methylfuran-2-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide?
N-[4-[4-(5-methylfuran-2-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide has a molecular weight of 443.57 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(5-methylfuran-2-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide is sourced from PubChem (CID 162022172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).