3-acetyl-4-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide

C24H24BrNO5S — CID 146592128

IUPAC3-acetyl-4-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(Br)c(C(C)=O)c2)cc1
InChIInChI=1S/C24H24BrNO5S/c1-17(27)23-14-22(12-13-24(23)25)32(28,29)26(15-18-4-8-20(30-2)9-5-18)16-19-6-10-21(31-3)11-7-19/h4-14H,15-16H2,1-3H3
InChIKeyQMLQDGHYHPKXNX-UHFFFAOYSA-N
MW518.43 g/mol
LogP5.06
Rot. Bonds9

About 3-acetyl-4-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide

3-acetyl-4-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide (PubChem CID 146592128) has the molecular formula C24H24BrNO5S and a molecular weight of 518.43 g/mol. Its IUPAC name is 3-acetyl-4-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-4-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
PubChem CID146592128
Molecular FormulaC24H24BrNO5S
Molecular Weight518.43 g/mol
Exact Mass517.06
IUPAC Name3-acetyl-4-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(Br)c(C(C)=O)c2)cc1
InChIInChI=1S/C24H24BrNO5S/c1-17(27)23-14-22(12-13-24(23)25)32(28,29)26(15-18-4-8-20(30-2)9-5-18)16-19-6-10-21(31-3)11-7-19/h4-14H,15-16H2,1-3H3
InChIKeyQMLQDGHYHPKXNX-UHFFFAOYSA-N
XLogP5.06
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.43
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
N-benzyl-4-hydroxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 125115855
N-[4-[[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]acetamide
CID 141361158
N,N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-phosphanylbenzenesulfonamide
CID 170368358
2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 718840
2-bromo-5-(diethylsulfamoyl)benzoate
CID 3668554
N-cyclopropyl-5-(diethylsulfamoyl)-2-fluoro-N-[(4-methoxyphenyl)methyl]benzamide
CID 31425302
N,N-bis[(4-methoxyphenyl)methyl]-2-propan-2-ylpyridine-4-sulfonamide
CID 155068946
N-benzyl-N-[(2-ethanethioylphenyl)methyl]-4-methoxybenzenesulfonamide
CID 22711767
4-acetyl-N-[(4-methoxyphenyl)methyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide
CID 3184252
N-hydroxy-3-[(4-methoxyphenyl)sulfonyl-[(4-nitrophenyl)methyl]amino]propanamide
CID 10525561
N-(furan-2-ylmethyl)-4-methoxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 3696608

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 3-acetyl-4-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide (CID 146592128) is 3-acetyl-4-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-acetyl-4-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-acetyl-4-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(Br)c(C(C)=O)c2)cc1.
What is the InChIKey of 3-acetyl-4-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is QMLQDGHYHPKXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO5S/c1-17(27)23-14-22(12-13-24(23)25)32(28,29)26(15-18-4-8-20(30-2)9-5-18)16-19-6-10-21(31-3)11-7-19/h4-14H,15-16H2,1-3H3.
What are the key properties of 3-acetyl-4-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
3-acetyl-4-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 518.43 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 146592128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).