2-bromo-N-[(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide

C22H25BrN4O4S2 — CID 4121582

IUPAC2-bromo-N-[(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccccc1Br
InChIInChI=1S/C22H25BrN4O4S2/c23-18-6-2-1-5-17(18)21(28)25-22(32)24-19-15-16(7-8-20(19)26-9-3-4-10-26)33(29,30)27-11-13-31-14-12-27/h1-2,5-8,15H,3-4,9-14H2,(H2,24,25,28,32)
InChIKeyCRDAXZQUCGKQMH-UHFFFAOYSA-N
MW553.50 g/mol
LogP3.20
Rot. Bonds5

About 2-bromo-N-[(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide

2-bromo-N-[(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide (PubChem CID 4121582) has the molecular formula C22H25BrN4O4S2 and a molecular weight of 553.50 g/mol. Its IUPAC name is 2-bromo-N-[(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
PubChem CID4121582
Molecular FormulaC22H25BrN4O4S2
Molecular Weight553.50 g/mol
Exact Mass552.05
IUPAC Name2-bromo-N-[(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccccc1Br
InChIInChI=1S/C22H25BrN4O4S2/c23-18-6-2-1-5-17(18)21(28)25-22(32)24-19-15-16(7-8-20(19)26-9-3-4-10-26)33(29,30)27-11-13-31-14-12-27/h1-2,5-8,15H,3-4,9-14H2,(H2,24,25,28,32)
InChIKeyCRDAXZQUCGKQMH-UHFFFAOYSA-N
XLogP3.20
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.50
LogP ≤ 53.20
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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide (CID 4121582) is 2-bromo-N-[(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The InChIKey is CRDAXZQUCGKQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O4S2/c23-18-6-2-1-5-17(18)21(28)25-22(32)24-19-15-16(7-8-20(19)26-9-3-4-10-26)33(29,30)27-11-13-31-14-12-27/h1-2,5-8,15H,3-4,9-14H2,(H2,24,25,28,32).
What are the key properties of 2-bromo-N-[(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
2-bromo-N-[(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide has a molecular weight of 553.50 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4121582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).