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

C17H16BrNO4S — CID 76878528

IUPACN-[4-[3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide
SMILESCOc1ccc(C=CC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1Br
InChIInChI=1S/C17H16BrNO4S/c1-23-17-10-4-12(11-15(17)18)3-9-16(20)13-5-7-14(8-6-13)19-24(2,21)22/h3-11,19H,1-2H3
InChIKeyLCZVJZVXLNPQAL-UHFFFAOYSA-N
MW410.29 g/mol
LogP3.73
Rot. Bonds6

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

N-[4-[3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide (PubChem CID 76878528) has the molecular formula C17H16BrNO4S and a molecular weight of 410.29 g/mol. Its IUPAC name is N-[4-[3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide
PubChem CID76878528
Molecular FormulaC17H16BrNO4S
Molecular Weight410.29 g/mol
Exact Mass409.00
IUPAC NameN-[4-[3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide
SMILESCOc1ccc(C=CC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1Br
InChIInChI=1S/C17H16BrNO4S/c1-23-17-10-4-12(11-15(17)18)3-9-16(20)13-5-7-14(8-6-13)19-24(2,21)22/h3-11,19H,1-2H3
InChIKeyLCZVJZVXLNPQAL-UHFFFAOYSA-N
XLogP3.73
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 53.73
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

(E)-3-(3-bromo-4-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 75412887
N-[4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide
CID 68660252
N-[4-[3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide
CID 71935173
(E)-3-(3-bromo-4-methoxyphenyl)-1-(2,6-difluorophenyl)prop-2-en-1-one
CID 8853588
(E)-3-(3-bromo-4-methoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
CID 1183429
(E)-3-(3-bromo-4-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 9067365
N-[4-[(Z)-3-pyridin-3-ylprop-2-enoyl]phenyl]methanesulfonamide
CID 97464244
N-[4-[(E)-3-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 31261137
(Z)-4-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid
CID 10981804
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
(E)-3-(4-methoxy-3-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 24582564
(E)-3-(3-bromo-4-methoxyphenyl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
CID 7223074

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide (CID 76878528) is N-[4-[3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide is COc1ccc(C=CC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1Br.
What is the InChIKey of N-[4-[3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide?
The InChIKey is LCZVJZVXLNPQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO4S/c1-23-17-10-4-12(11-15(17)18)3-9-16(20)13-5-7-14(8-6-13)19-24(2,21)22/h3-11,19H,1-2H3.
What are the key properties of N-[4-[3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide?
N-[4-[3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide has a molecular weight of 410.29 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide is sourced from PubChem (CID 76878528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).