5-bromo-2-methoxy-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide

C19H20BrN3O5S2 — CID 17094493

IUPAC5-bromo-2-methoxy-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C19H20BrN3O5S2/c1-27-17-7-2-13(20)12-16(17)18(24)22-19(29)21-14-3-5-15(6-4-14)30(25,26)23-8-10-28-11-9-23/h2-7,12H,8-11H2,1H3,(H2,21,22,24,29)
InChIKeyBUMYQJHKBRTZRD-UHFFFAOYSA-N
MW514.42 g/mol
LogP2.61
Rot. Bonds5

About 5-bromo-2-methoxy-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide

5-bromo-2-methoxy-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide (PubChem CID 17094493) has the molecular formula C19H20BrN3O5S2 and a molecular weight of 514.42 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide
PubChem CID17094493
Molecular FormulaC19H20BrN3O5S2
Molecular Weight514.42 g/mol
Exact Mass513.00
IUPAC Name5-bromo-2-methoxy-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C19H20BrN3O5S2/c1-27-17-7-2-13(20)12-16(17)18(24)22-19(29)21-14-3-5-15(6-4-14)30(25,26)23-8-10-28-11-9-23/h2-7,12H,8-11H2,1H3,(H2,21,22,24,29)
InChIKeyBUMYQJHKBRTZRD-UHFFFAOYSA-N
XLogP2.61
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.42
LogP ≤ 52.61
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-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051998
5-bromo-2-(2-methoxyethoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
CID 17357554
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350416
N-(2,4-dibromophenyl)-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 16561045
5-bromo-2-(2-methylpropoxy)-N-(4-morpholin-4-ylsulfonylphenyl)benzamide
CID 17050775
5-bromo-2-(3-methylbutoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
CID 17351055
5-bromo-2-methoxy-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17094436
5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17094531
5-bromo-2-methoxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1290230
5-bromo-2-hydroxy-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 46510504
3-bromo-4-methoxy-N-(4-morpholin-4-ylsulfonylphenyl)benzenesulfonamide
CID 1349058

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-methoxy-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide (CID 17094493) is 5-bromo-2-methoxy-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-methoxy-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide is COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 5-bromo-2-methoxy-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide?
The InChIKey is BUMYQJHKBRTZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O5S2/c1-27-17-7-2-13(20)12-16(17)18(24)22-19(29)21-14-3-5-15(6-4-14)30(25,26)23-8-10-28-11-9-23/h2-7,12H,8-11H2,1H3,(H2,21,22,24,29).
What are the key properties of 5-bromo-2-methoxy-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide?
5-bromo-2-methoxy-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide has a molecular weight of 514.42 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17094493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).