2-(4-bromo-2-chlorophenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide

C19H19BrClN3O4S2 — CID 1015248

IUPAC2-(4-bromo-2-chlorophenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
SMILESO=C(COc1ccc(Br)cc1Cl)NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H19BrClN3O4S2/c20-13-3-8-17(16(21)11-13)28-12-18(25)23-19(29)22-14-4-6-15(7-5-14)30(26,27)24-9-1-2-10-24/h3-8,11H,1-2,9-10,12H2,(H2,22,23,25,29)
InChIKeyCIZNBXRQZCYIAK-UHFFFAOYSA-N
MW532.87 g/mol
LogP3.78
Rot. Bonds6

About 2-(4-bromo-2-chlorophenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide

2-(4-bromo-2-chlorophenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide (PubChem CID 1015248) has the molecular formula C19H19BrClN3O4S2 and a molecular weight of 532.87 g/mol. Its IUPAC name is 2-(4-bromo-2-chlorophenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-chlorophenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
PubChem CID1015248
Molecular FormulaC19H19BrClN3O4S2
Molecular Weight532.87 g/mol
Exact Mass530.97
IUPAC Name2-(4-bromo-2-chlorophenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
SMILESO=C(COc1ccc(Br)cc1Cl)NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H19BrClN3O4S2/c20-13-3-8-17(16(21)11-13)28-12-18(25)23-19(29)22-14-4-6-15(7-5-14)30(26,27)24-9-1-2-10-24/h3-8,11H,1-2,9-10,12H2,(H2,22,23,25,29)
InChIKeyCIZNBXRQZCYIAK-UHFFFAOYSA-N
XLogP3.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.87
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dibromophenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 3316791
2-(4-bromo-2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 4922905
2-(2,5-dimethylphenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 5208356
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3393487
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide
CID 17051597
2-(3-methylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 4635150
2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(4-sulfamoylphenyl)acetamide
CID 5124062
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350416
2-(4-bromophenoxy)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]acetamide
CID 3346035
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 4634964
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051965
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]propanamide
CID 1014399

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chlorophenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(4-bromo-2-chlorophenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide (CID 1015248) is 2-(4-bromo-2-chlorophenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-chlorophenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(4-bromo-2-chlorophenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide is O=C(COc1ccc(Br)cc1Cl)NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-(4-bromo-2-chlorophenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide?
The InChIKey is CIZNBXRQZCYIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClN3O4S2/c20-13-3-8-17(16(21)11-13)28-12-18(25)23-19(29)22-14-4-6-15(7-5-14)30(26,27)24-9-1-2-10-24/h3-8,11H,1-2,9-10,12H2,(H2,22,23,25,29).
What are the key properties of 2-(4-bromo-2-chlorophenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide?
2-(4-bromo-2-chlorophenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide has a molecular weight of 532.87 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chlorophenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide is sourced from PubChem (CID 1015248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).