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

C20H23BrClN3O4S — CID 108882635

IUPAC4-(benzenesulfonyl)-N-[3-(4-bromo-2-chlorophenoxy)propyl]piperazine-1-carboxamide
SMILESO=C(NCCCOc1ccc(Br)cc1Cl)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H23BrClN3O4S/c21-16-7-8-19(18(22)15-16)29-14-4-9-23-20(26)24-10-12-25(13-11-24)30(27,28)17-5-2-1-3-6-17/h1-3,5-8,15H,4,9-14H2,(H,23,26)
InChIKeySPMYRLRWJWWCDJ-UHFFFAOYSA-N
MW516.85 g/mol
LogP3.59
Rot. Bonds7

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

4-(benzenesulfonyl)-N-[3-(4-bromo-2-chlorophenoxy)propyl]piperazine-1-carboxamide (PubChem CID 108882635) has the molecular formula C20H23BrClN3O4S and a molecular weight of 516.85 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-[3-(4-bromo-2-chlorophenoxy)propyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-[3-(4-bromo-2-chlorophenoxy)propyl]piperazine-1-carboxamide
PubChem CID108882635
Molecular FormulaC20H23BrClN3O4S
Molecular Weight516.85 g/mol
Exact Mass515.03
IUPAC Name4-(benzenesulfonyl)-N-[3-(4-bromo-2-chlorophenoxy)propyl]piperazine-1-carboxamide
SMILESO=C(NCCCOc1ccc(Br)cc1Cl)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H23BrClN3O4S/c21-16-7-8-19(18(22)15-16)29-14-4-9-23-20(26)24-10-12-25(13-11-24)30(27,28)17-5-2-1-3-6-17/h1-3,5-8,15H,4,9-14H2,(H,23,26)
InChIKeySPMYRLRWJWWCDJ-UHFFFAOYSA-N
XLogP3.59
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.85
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 108882634
N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 108882573
N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-methylpiperidine-1-carboxamide
CID 108882317
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromo-2-chlorophenoxy)propan-1-one
CID 26542842
4-(benzenesulfonyl)-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
CID 108899617
4-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 60601958
4-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]butanoic acid
CID 122021772
N-[2-(2-chlorophenoxy)ethyl]pyrrolidine-1-carboxamide
CID 112970539
2-(4-bromo-2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 4922905
4-(benzenesulfonyl)-N-(methoxymethyl)piperazine-1-carboxamide
CID 108893693
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea
CID 108882470
4-(benzenesulfonyl)-N-[3-[benzyl(methyl)amino]propyl]piperazine-1-carboxamide
CID 52570185

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-[3-(4-bromo-2-chlorophenoxy)propyl]piperazine-1-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-N-[3-(4-bromo-2-chlorophenoxy)propyl]piperazine-1-carboxamide (CID 108882635) is 4-(benzenesulfonyl)-N-[3-(4-bromo-2-chlorophenoxy)propyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-[3-(4-bromo-2-chlorophenoxy)propyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-[3-(4-bromo-2-chlorophenoxy)propyl]piperazine-1-carboxamide is O=C(NCCCOc1ccc(Br)cc1Cl)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 4-(benzenesulfonyl)-N-[3-(4-bromo-2-chlorophenoxy)propyl]piperazine-1-carboxamide?
The InChIKey is SPMYRLRWJWWCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrClN3O4S/c21-16-7-8-19(18(22)15-16)29-14-4-9-23-20(26)24-10-12-25(13-11-24)30(27,28)17-5-2-1-3-6-17/h1-3,5-8,15H,4,9-14H2,(H,23,26).
What are the key properties of 4-(benzenesulfonyl)-N-[3-(4-bromo-2-chlorophenoxy)propyl]piperazine-1-carboxamide?
4-(benzenesulfonyl)-N-[3-(4-bromo-2-chlorophenoxy)propyl]piperazine-1-carboxamide has a molecular weight of 516.85 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-[3-(4-bromo-2-chlorophenoxy)propyl]piperazine-1-carboxamide is sourced from PubChem (CID 108882635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).