N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-methylsulfonylpiperazine-1-carboxamide

C15H21BrClN3O4S — CID 108882634

IUPACN-[3-(4-bromo-2-chlorophenoxy)propyl]-4-methylsulfonylpiperazine-1-carboxamide
SMILESCS(=O)(=O)N1CCN(C(=O)NCCCOc2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C15H21BrClN3O4S/c1-25(22,23)20-8-6-19(7-9-20)15(21)18-5-2-10-24-14-4-3-12(16)11-13(14)17/h3-4,11H,2,5-10H2,1H3,(H,18,21)
InChIKeyKJVBRUAFBUNVME-UHFFFAOYSA-N
MW454.77 g/mol
LogP2.16
Rot. Bonds6

About N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-methylsulfonylpiperazine-1-carboxamide

N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-methylsulfonylpiperazine-1-carboxamide (PubChem CID 108882634) has the molecular formula C15H21BrClN3O4S and a molecular weight of 454.77 g/mol. Its IUPAC name is N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-methylsulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(4-bromo-2-chlorophenoxy)propyl]-4-methylsulfonylpiperazine-1-carboxamide
PubChem CID108882634
Molecular FormulaC15H21BrClN3O4S
Molecular Weight454.77 g/mol
Exact Mass453.01
IUPAC NameN-[3-(4-bromo-2-chlorophenoxy)propyl]-4-methylsulfonylpiperazine-1-carboxamide
SMILESCS(=O)(=O)N1CCN(C(=O)NCCCOc2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C15H21BrClN3O4S/c1-25(22,23)20-8-6-19(7-9-20)15(21)18-5-2-10-24-14-4-3-12(16)11-13(14)17/h3-4,11H,2,5-10H2,1H3,(H,18,21)
InChIKeyKJVBRUAFBUNVME-UHFFFAOYSA-N
XLogP2.16
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.77
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-methylsulfonylpiperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(benzenesulfonyl)-N-[3-(4-bromo-2-chlorophenoxy)propyl]piperazine-1-carboxamide
CID 108882635
N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-methylpiperidine-1-carboxamide
CID 108882317
N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 108882573
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea
CID 108882470
3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
CID 108882335
N-[2-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]ethyl]acetamide
CID 108882534
4-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]benzoic acid
CID 108882294
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(2-morpholin-4-ylethyl)urea
CID 108882401
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-piperidin-1-ylphenyl)urea
CID 108882485
N-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-methylpiperidine-1-carboxamide
CID 112976964
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea
CID 108882472
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-propan-2-ylphenyl)urea
CID 108882287

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-methylsulfonylpiperazine-1-carboxamide?
The IUPAC name of N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-methylsulfonylpiperazine-1-carboxamide (CID 108882634) is N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-methylsulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-methylsulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-methylsulfonylpiperazine-1-carboxamide is CS(=O)(=O)N1CCN(C(=O)NCCCOc2ccc(Br)cc2Cl)CC1.
What is the InChIKey of N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-methylsulfonylpiperazine-1-carboxamide?
The InChIKey is KJVBRUAFBUNVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClN3O4S/c1-25(22,23)20-8-6-19(7-9-20)15(21)18-5-2-10-24-14-4-3-12(16)11-13(14)17/h3-4,11H,2,5-10H2,1H3,(H,18,21).
What are the key properties of N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-methylsulfonylpiperazine-1-carboxamide?
N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-methylsulfonylpiperazine-1-carboxamide has a molecular weight of 454.77 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-methylsulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 108882634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).