2-[(4-bromophenyl)sulfonylamino]-5-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid

C20H21BrN4O4S — CID 46325113

IUPAC2-[(4-bromophenyl)sulfonylamino]-5-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid
SMILESN#CCCN1CCN(c2ccc(NS(=O)(=O)c3ccc(Br)cc3)c(C(=O)O)c2)CC1
InChIInChI=1S/C20H21BrN4O4S/c21-15-2-5-17(6-3-15)30(28,29)23-19-7-4-16(14-18(19)20(26)27)25-12-10-24(11-13-25)9-1-8-22/h2-7,14,23H,1,9-13H2,(H,26,27)
InChIKeyYUJJOSBBUKVBBR-UHFFFAOYSA-N
MW493.38 g/mol
LogP2.98
Rot. Bonds7

About 2-[(4-bromophenyl)sulfonylamino]-5-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid

2-[(4-bromophenyl)sulfonylamino]-5-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid (PubChem CID 46325113) has the molecular formula C20H21BrN4O4S and a molecular weight of 493.38 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonylamino]-5-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonylamino]-5-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid
PubChem CID46325113
Molecular FormulaC20H21BrN4O4S
Molecular Weight493.38 g/mol
Exact Mass492.05
IUPAC Name2-[(4-bromophenyl)sulfonylamino]-5-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid
SMILESN#CCCN1CCN(c2ccc(NS(=O)(=O)c3ccc(Br)cc3)c(C(=O)O)c2)CC1
InChIInChI=1S/C20H21BrN4O4S/c21-15-2-5-17(6-3-15)30(28,29)23-19-7-4-16(14-18(19)20(26)27)25-12-10-24(11-13-25)9-1-8-22/h2-7,14,23H,1,9-13H2,(H,26,27)
InChIKeyYUJJOSBBUKVBBR-UHFFFAOYSA-N
XLogP2.98
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.38
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(4-bromophenyl)sulfonylamino]-5-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid with MolForge

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Related Compounds

5-[4-(2-cyanoethyl)piperazin-1-yl]-2-hydroxybenzoic acid
CID 4741741
2-[(4-chlorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50781011
2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid
CID 50780938
2-[[4-(2-methylpropyl)phenyl]sulfonylamino]-5-pyrrolidin-1-ylbenzoic acid
CID 46325343
2-(benzenesulfonamido)-5-morpholin-4-ylbenzoic acid
CID 45302820
5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 46325158
5-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50780906
2-(benzenesulfonamido)-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146057681
5-(azepan-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 46325342
2-[(4-bromobenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid
CID 50782463
2-[(4-chlorophenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146057692
5-(4-ethylpiperazin-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057807

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonylamino]-5-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 2-[(4-bromophenyl)sulfonylamino]-5-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid (CID 46325113) is 2-[(4-bromophenyl)sulfonylamino]-5-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonylamino]-5-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-[(4-bromophenyl)sulfonylamino]-5-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid is N#CCCN1CCN(c2ccc(NS(=O)(=O)c3ccc(Br)cc3)c(C(=O)O)c2)CC1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonylamino]-5-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid?
The InChIKey is YUJJOSBBUKVBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O4S/c21-15-2-5-17(6-3-15)30(28,29)23-19-7-4-16(14-18(19)20(26)27)25-12-10-24(11-13-25)9-1-8-22/h2-7,14,23H,1,9-13H2,(H,26,27).
What are the key properties of 2-[(4-bromophenyl)sulfonylamino]-5-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid?
2-[(4-bromophenyl)sulfonylamino]-5-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid has a molecular weight of 493.38 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonylamino]-5-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 46325113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).