5-bromo-2-(2-methoxyethoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide

C22H27BrN4O5S2 — CID 17357554

IUPAC5-bromo-2-(2-methoxyethoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H27BrN4O5S2/c1-26-9-11-27(12-10-26)34(29,30)18-6-4-17(5-7-18)24-22(33)25-21(28)19-15-16(23)3-8-20(19)32-14-13-31-2/h3-8,15H,9-14H2,1-2H3,(H2,24,25,28,33)
InChIKeyAULGTBCBNZZHQN-UHFFFAOYSA-N
MW571.52 g/mol
LogP2.54
Rot. Bonds8

About 5-bromo-2-(2-methoxyethoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide

5-bromo-2-(2-methoxyethoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide (PubChem CID 17357554) has the molecular formula C22H27BrN4O5S2 and a molecular weight of 571.52 g/mol. Its IUPAC name is 5-bromo-2-(2-methoxyethoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-(2-methoxyethoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
PubChem CID17357554
Molecular FormulaC22H27BrN4O5S2
Molecular Weight571.52 g/mol
Exact Mass570.06
IUPAC Name5-bromo-2-(2-methoxyethoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H27BrN4O5S2/c1-26-9-11-27(12-10-26)34(29,30)18-6-4-17(5-7-18)24-22(33)25-21(28)19-15-16(23)3-8-20(19)32-14-13-31-2/h3-8,15H,9-14H2,1-2H3,(H2,24,25,28,33)
InChIKeyAULGTBCBNZZHQN-UHFFFAOYSA-N
XLogP2.54
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.52
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(3-methylbutoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
CID 17351055
5-bromo-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051998
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350416
5-bromo-2-methoxy-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide
CID 17094493
5-bromo-2-(2-methoxyethoxy)-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17357499
5-bromo-N-[(4-hydroxyphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357450
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051965
5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357546
2-(2-methoxyethoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 17355942
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355940
5-bromo-2-(2-methoxyethoxy)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17357443
5-bromo-N-[(3-chloro-4-methylphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357551

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methoxyethoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-(2-methoxyethoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide (CID 17357554) is 5-bromo-2-(2-methoxyethoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-(2-methoxyethoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-(2-methoxyethoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide is COCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of 5-bromo-2-(2-methoxyethoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide?
The InChIKey is AULGTBCBNZZHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O5S2/c1-26-9-11-27(12-10-26)34(29,30)18-6-4-17(5-7-18)24-22(33)25-21(28)19-15-16(23)3-8-20(19)32-14-13-31-2/h3-8,15H,9-14H2,1-2H3,(H2,24,25,28,33).
What are the key properties of 5-bromo-2-(2-methoxyethoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide?
5-bromo-2-(2-methoxyethoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide has a molecular weight of 571.52 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methoxyethoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17357554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).