N-(2-bromophenyl)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carboxamide

C21H26BrN3O3S — CID 17217976

IUPACN-(2-bromophenyl)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carboxamide
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)Nc3ccccc3Br)CC2)cc1
InChIInChI=1S/C21H26BrN3O3S/c1-3-16(2)17-8-10-18(11-9-17)29(27,28)25-14-12-24(13-15-25)21(26)23-20-7-5-4-6-19(20)22/h4-11,16H,3,12-15H2,1-2H3,(H,23,26)
InChIKeyNBDNYBKFPOCIJO-UHFFFAOYSA-N
MW480.43 g/mol
LogP4.50
Rot. Bonds5

About N-(2-bromophenyl)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carboxamide

N-(2-bromophenyl)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carboxamide (PubChem CID 17217976) has the molecular formula C21H26BrN3O3S and a molecular weight of 480.43 g/mol. Its IUPAC name is N-(2-bromophenyl)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carboxamide
PubChem CID17217976
Molecular FormulaC21H26BrN3O3S
Molecular Weight480.43 g/mol
Exact Mass479.09
IUPAC NameN-(2-bromophenyl)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carboxamide
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)Nc3ccccc3Br)CC2)cc1
InChIInChI=1S/C21H26BrN3O3S/c1-3-16(2)17-8-10-18(11-9-17)29(27,28)25-14-12-24(13-15-25)21(26)23-20-7-5-4-6-19(20)22/h4-11,16H,3,12-15H2,1-2H3,(H,23,26)
InChIKeyNBDNYBKFPOCIJO-UHFFFAOYSA-N
XLogP4.50
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(4-butan-2-ylphenyl)sulfonylamino]phenyl]pyrrolidine-1-carboxamide
CID 60534416
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(2-methylphenyl)methanone
CID 43011160
2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 42913997
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-pyridin-2-ylmethanone
CID 42905627
1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone
CID 51224909
2-(2-bromoanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 42069158
N-(2-methylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 17299399
N-(2-bromophenyl)-4-(5-bromothiophen-2-yl)sulfonylpiperazine-1-carboxamide
CID 17217969
[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-cyclobutylmethanone
CID 7944162
4-acetyl-N-(2-bromophenyl)piperazine-1-carboxamide
CID 47191929
N-(2-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 6467053
N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-fluorobenzamide
CID 46581941

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carboxamide?
The IUPAC name of N-(2-bromophenyl)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carboxamide (CID 17217976) is N-(2-bromophenyl)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-(2-bromophenyl)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-(2-bromophenyl)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carboxamide is CCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)Nc3ccccc3Br)CC2)cc1.
What is the InChIKey of N-(2-bromophenyl)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carboxamide?
The InChIKey is NBDNYBKFPOCIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O3S/c1-3-16(2)17-8-10-18(11-9-17)29(27,28)25-14-12-24(13-15-25)21(26)23-20-7-5-4-6-19(20)22/h4-11,16H,3,12-15H2,1-2H3,(H,23,26).
What are the key properties of N-(2-bromophenyl)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carboxamide?
N-(2-bromophenyl)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carboxamide has a molecular weight of 480.43 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 17217976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).