3-bromo-4-butoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide

C22H28BrN3O4S — CID 4955793

IUPAC3-bromo-4-butoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1Br
InChIInChI=1S/C22H28BrN3O4S/c1-3-4-15-30-21-10-5-17(16-20(21)23)22(27)24-18-6-8-19(9-7-18)31(28,29)26-13-11-25(2)12-14-26/h5-10,16H,3-4,11-15H2,1-2H3,(H,24,27)
InChIKeyZQKAIPLVDRJVQD-UHFFFAOYSA-N
MW510.45 g/mol
LogP3.82
Rot. Bonds8

About 3-bromo-4-butoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide

3-bromo-4-butoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide (PubChem CID 4955793) has the molecular formula C22H28BrN3O4S and a molecular weight of 510.45 g/mol. Its IUPAC name is 3-bromo-4-butoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-butoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
PubChem CID4955793
Molecular FormulaC22H28BrN3O4S
Molecular Weight510.45 g/mol
Exact Mass509.10
IUPAC Name3-bromo-4-butoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1Br
InChIInChI=1S/C22H28BrN3O4S/c1-3-4-15-30-21-10-5-17(16-20(21)23)22(27)24-18-6-8-19(9-7-18)31(28,29)26-13-11-25(2)12-14-26/h5-10,16H,3-4,11-15H2,1-2H3,(H,24,27)
InChIKeyZQKAIPLVDRJVQD-UHFFFAOYSA-N
XLogP3.82
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-hexoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 4959480
3-bromo-N-(4-morpholin-4-ylsulfonylphenyl)-4-propoxybenzamide
CID 17342731
3-bromo-4-ethoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 17073769
3-bromo-4-hexoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4959772
3-bromo-4-hexoxy-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4959765
4-methoxy-3-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 99968279
3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide
CID 4959571
N-(4-anilinophenyl)-3-bromo-4-butoxybenzamide
CID 4955723
3-bromo-4-butoxy-N-[4-(tert-butylcarbamoyl)phenyl]benzamide
CID 17199544
4-methoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 99968232
5-bromo-2-butoxy-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17349990
3-bromo-N-(4-bromophenyl)-4-propoxybenzamide
CID 17342672

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide?
The IUPAC name of 3-bromo-4-butoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide (CID 4955793) is 3-bromo-4-butoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide.
What is the SMILES notation for 3-bromo-4-butoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide?
The canonical SMILES for 3-bromo-4-butoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide is CCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-butoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide?
The InChIKey is ZQKAIPLVDRJVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O4S/c1-3-4-15-30-21-10-5-17(16-20(21)23)22(27)24-18-6-8-19(9-7-18)31(28,29)26-13-11-25(2)12-14-26/h5-10,16H,3-4,11-15H2,1-2H3,(H,24,27).
What are the key properties of 3-bromo-4-butoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide?
3-bromo-4-butoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide has a molecular weight of 510.45 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide is sourced from PubChem (CID 4955793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).