N-[(Z)-2-(4-bromobenzoyl)-1-(4-methoxyphenyl)pent-2-enyl]-4-methylbenzenesulfonamide

C26H26BrNO4S — CID 46844527

IUPACN-[(Z)-2-(4-bromobenzoyl)-1-(4-methoxyphenyl)pent-2-enyl]-4-methylbenzenesulfonamide
SMILESCC/C=C(\C(=O)c1ccc(Br)cc1)C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1
InChIInChI=1S/C26H26BrNO4S/c1-4-5-24(26(29)20-8-12-21(27)13-9-20)25(19-10-14-22(32-3)15-11-19)28-33(30,31)23-16-6-18(2)7-17-23/h5-17,25,28H,4H2,1-3H3/b24-5-
InChIKeyZUQMCZLKZSMGTM-ZRJGMHBZSA-N
MW528.47 g/mol
LogP6.01
Rot. Bonds9

About N-[(Z)-2-(4-bromobenzoyl)-1-(4-methoxyphenyl)pent-2-enyl]-4-methylbenzenesulfonamide

N-[(Z)-2-(4-bromobenzoyl)-1-(4-methoxyphenyl)pent-2-enyl]-4-methylbenzenesulfonamide (PubChem CID 46844527) has the molecular formula C26H26BrNO4S and a molecular weight of 528.47 g/mol. Its IUPAC name is N-[(Z)-2-(4-bromobenzoyl)-1-(4-methoxyphenyl)pent-2-enyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-2-(4-bromobenzoyl)-1-(4-methoxyphenyl)pent-2-enyl]-4-methylbenzenesulfonamide
PubChem CID46844527
Molecular FormulaC26H26BrNO4S
Molecular Weight528.47 g/mol
Exact Mass527.08
IUPAC NameN-[(Z)-2-(4-bromobenzoyl)-1-(4-methoxyphenyl)pent-2-enyl]-4-methylbenzenesulfonamide
SMILESCC/C=C(\C(=O)c1ccc(Br)cc1)C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1
InChIInChI=1S/C26H26BrNO4S/c1-4-5-24(26(29)20-8-12-21(27)13-9-20)25(19-10-14-22(32-3)15-11-19)28-33(30,31)23-16-6-18(2)7-17-23/h5-17,25,28H,4H2,1-3H3/b24-5-
InChIKeyZUQMCZLKZSMGTM-ZRJGMHBZSA-N
XLogP6.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.47
LogP ≤ 56.01
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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Related Compounds

N-[(Z)-2-(4-methoxybenzoyl)-1-phenylpent-2-enyl]-4-methylbenzenesulfonamide
CID 46844305
N-[(Z)-2-(4-chlorobenzoyl)-1-phenylpent-2-enyl]-4-methylbenzenesulfonamide
CID 46844306
N-[(E)-1-(4-methoxyphenyl)-2-oxopent-3-enyl]-4-methylbenzenesulfonamide
CID 101492710
N-[1,2-bis(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 101196699
N-[1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3-diphenylprop-2-enyl]-4-methylbenzenesulfonamide
CID 102027950
(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533
(2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 122378100
4-bromo-N-[(2S,3S)-1-hydroxy-1-(4-methoxyphenyl)-3-methylpentan-2-yl]benzenesulfonamide
CID 68543467
N-[(1R,2S)-1-bromo-3-(4-methoxyphenyl)-3-oxo-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 102280791
ethyl 2-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-oxobutanoate
CID 71579305
ethyl (2R,3R)-2-amino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 11729901
N-[2-(4-bromophenyl)-1-hydroxyethyl]-4-methylbenzenesulfonamide
CID 102530107

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-(4-bromobenzoyl)-1-(4-methoxyphenyl)pent-2-enyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(Z)-2-(4-bromobenzoyl)-1-(4-methoxyphenyl)pent-2-enyl]-4-methylbenzenesulfonamide (CID 46844527) is N-[(Z)-2-(4-bromobenzoyl)-1-(4-methoxyphenyl)pent-2-enyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-2-(4-bromobenzoyl)-1-(4-methoxyphenyl)pent-2-enyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-2-(4-bromobenzoyl)-1-(4-methoxyphenyl)pent-2-enyl]-4-methylbenzenesulfonamide is CC/C=C(\C(=O)c1ccc(Br)cc1)C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1.
What is the InChIKey of N-[(Z)-2-(4-bromobenzoyl)-1-(4-methoxyphenyl)pent-2-enyl]-4-methylbenzenesulfonamide?
The InChIKey is ZUQMCZLKZSMGTM-ZRJGMHBZSA-N. The full InChI is InChI=1S/C26H26BrNO4S/c1-4-5-24(26(29)20-8-12-21(27)13-9-20)25(19-10-14-22(32-3)15-11-19)28-33(30,31)23-16-6-18(2)7-17-23/h5-17,25,28H,4H2,1-3H3/b24-5-.
What are the key properties of N-[(Z)-2-(4-bromobenzoyl)-1-(4-methoxyphenyl)pent-2-enyl]-4-methylbenzenesulfonamide?
N-[(Z)-2-(4-bromobenzoyl)-1-(4-methoxyphenyl)pent-2-enyl]-4-methylbenzenesulfonamide has a molecular weight of 528.47 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-(4-bromobenzoyl)-1-(4-methoxyphenyl)pent-2-enyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 46844527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).