N-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide

C17H17NO4S — CID 47087845

IUPACN-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide
SMILESCOc1ccc(/C=C/C(=O)c2cccc(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C17H17NO4S/c1-22-16-9-6-13(7-10-16)8-11-17(19)14-4-3-5-15(12-14)18-23(2,20)21/h3-12,18H,1-2H3/b11-8+
InChIKeyWGFZDEYBUNPHPD-DHZHZOJOSA-N
MW331.39 g/mol
LogP2.96
Rot. Bonds6

About N-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide

N-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide (PubChem CID 47087845) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is N-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide
PubChem CID47087845
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC NameN-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide
SMILESCOc1ccc(/C=C/C(=O)c2cccc(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C17H17NO4S/c1-22-16-9-6-13(7-10-16)8-11-17(19)14-4-3-5-15(12-14)18-23(2,20)21/h3-12,18H,1-2H3/b11-8+
InChIKeyWGFZDEYBUNPHPD-DHZHZOJOSA-N
XLogP2.96
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide (CID 47087845) is N-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide is COc1ccc(/C=C/C(=O)c2cccc(NS(C)(=O)=O)c2)cc1.
What is the InChIKey of N-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide?
The InChIKey is WGFZDEYBUNPHPD-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-22-16-9-6-13(7-10-16)8-11-17(19)14-4-3-5-15(12-14)18-23(2,20)21/h3-12,18H,1-2H3/b11-8+.
What are the key properties of N-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide?
N-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide has a molecular weight of 331.39 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide is sourced from PubChem (CID 47087845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).