5-bromo-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-propan-2-yloxybenzamide

C22H27BrN4O4S2 — CID 17051998

IUPAC5-bromo-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H27BrN4O4S2/c1-15(2)31-20-9-4-16(23)14-19(20)21(28)25-22(32)24-17-5-7-18(8-6-17)33(29,30)27-12-10-26(3)11-13-27/h4-9,14-15H,10-13H2,1-3H3,(H2,24,25,28,32)
InChIKeyYJTMXUZHFSRCTG-UHFFFAOYSA-N
MW555.52 g/mol
LogP3.30
Rot. Bonds6

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

5-bromo-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-propan-2-yloxybenzamide (PubChem CID 17051998) has the molecular formula C22H27BrN4O4S2 and a molecular weight of 555.52 g/mol. Its IUPAC name is 5-bromo-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-propan-2-yloxybenzamide
PubChem CID17051998
Molecular FormulaC22H27BrN4O4S2
Molecular Weight555.52 g/mol
Exact Mass554.07
IUPAC Name5-bromo-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H27BrN4O4S2/c1-15(2)31-20-9-4-16(23)14-19(20)21(28)25-22(32)24-17-5-7-18(8-6-17)33(29,30)27-12-10-26(3)11-13-27/h4-9,14-15H,10-13H2,1-3H3,(H2,24,25,28,32)
InChIKeyYJTMXUZHFSRCTG-UHFFFAOYSA-N
XLogP3.30
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.52
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051965
5-bromo-2-(2-methoxyethoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
CID 17357554
5-bromo-2-(3-methylbutoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
CID 17351055
5-bromo-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051967
5-bromo-2-methoxy-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide
CID 17094493
5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051992
5-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051979
5-bromo-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051892
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051911
5-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17052037
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350416
N-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051915

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The IUPAC name of 5-bromo-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-propan-2-yloxybenzamide (CID 17051998) is 5-bromo-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for 5-bromo-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for 5-bromo-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-propan-2-yloxybenzamide is CC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of 5-bromo-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The InChIKey is YJTMXUZHFSRCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O4S2/c1-15(2)31-20-9-4-16(23)14-19(20)21(28)25-22(32)24-17-5-7-18(8-6-17)33(29,30)27-12-10-26(3)11-13-27/h4-9,14-15H,10-13H2,1-3H3,(H2,24,25,28,32).
What are the key properties of 5-bromo-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
5-bromo-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-propan-2-yloxybenzamide has a molecular weight of 555.52 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 17051998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).