4-(3-bromophenyl)sulfonyl-N-(2-methoxyphenyl)piperazine-1-carboxamide

C18H20BrN3O4S — CID 27868289

IUPAC4-(3-bromophenyl)sulfonyl-N-(2-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C18H20BrN3O4S/c1-26-17-8-3-2-7-16(17)20-18(23)21-9-11-22(12-10-21)27(24,25)15-6-4-5-14(19)13-15/h2-8,13H,9-12H2,1H3,(H,20,23)
InChIKeyKLKUBWISFYTLQU-UHFFFAOYSA-N
MW454.35 g/mol
LogP3.00
Rot. Bonds4

About 4-(3-bromophenyl)sulfonyl-N-(2-methoxyphenyl)piperazine-1-carboxamide

4-(3-bromophenyl)sulfonyl-N-(2-methoxyphenyl)piperazine-1-carboxamide (PubChem CID 27868289) has the molecular formula C18H20BrN3O4S and a molecular weight of 454.35 g/mol. Its IUPAC name is 4-(3-bromophenyl)sulfonyl-N-(2-methoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-bromophenyl)sulfonyl-N-(2-methoxyphenyl)piperazine-1-carboxamide
PubChem CID27868289
Molecular FormulaC18H20BrN3O4S
Molecular Weight454.35 g/mol
Exact Mass453.04
IUPAC Name4-(3-bromophenyl)sulfonyl-N-(2-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C18H20BrN3O4S/c1-26-17-8-3-2-7-16(17)20-18(23)21-9-11-22(12-10-21)27(24,25)15-6-4-5-14(19)13-15/h2-8,13H,9-12H2,1H3,(H,20,23)
InChIKeyKLKUBWISFYTLQU-UHFFFAOYSA-N
XLogP3.00
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 26559302
4-(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 51515803
4-(3-bromophenyl)sulfonyl-N-(2-methylpropyl)piperazine-1-carboxamide
CID 27534495
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 3241108
1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 26559279
5-bromo-N-(2-methoxyphenyl)-1,3-dihydroisoindole-2-carboxamide
CID 166611442
4-(3-bromophenyl)sulfonyl-N-[(2S)-4-phenylbutan-2-yl]piperazine-1-carboxamide
CID 27534090
N-(2-methoxyphenyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 17185460
N-(2-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 6467053
4-(3-bromophenyl)sulfonyl-N-[(R)-cyclopropyl(phenyl)methyl]piperazine-1-carboxamide
CID 41256143
methyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 110818596
4-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 60601958

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)sulfonyl-N-(2-methoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(3-bromophenyl)sulfonyl-N-(2-methoxyphenyl)piperazine-1-carboxamide (CID 27868289) is 4-(3-bromophenyl)sulfonyl-N-(2-methoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-bromophenyl)sulfonyl-N-(2-methoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(3-bromophenyl)sulfonyl-N-(2-methoxyphenyl)piperazine-1-carboxamide is COc1ccccc1NC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of 4-(3-bromophenyl)sulfonyl-N-(2-methoxyphenyl)piperazine-1-carboxamide?
The InChIKey is KLKUBWISFYTLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O4S/c1-26-17-8-3-2-7-16(17)20-18(23)21-9-11-22(12-10-21)27(24,25)15-6-4-5-14(19)13-15/h2-8,13H,9-12H2,1H3,(H,20,23).
What are the key properties of 4-(3-bromophenyl)sulfonyl-N-(2-methoxyphenyl)piperazine-1-carboxamide?
4-(3-bromophenyl)sulfonyl-N-(2-methoxyphenyl)piperazine-1-carboxamide has a molecular weight of 454.35 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)sulfonyl-N-(2-methoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 27868289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).