3-[[4-(dipropylsulfamoyl)piperazin-1-yl]methyl]benzoic acid

C18H29N3O4S — CID 122033461

IUPAC3-[[4-(dipropylsulfamoyl)piperazin-1-yl]methyl]benzoic acid
SMILESCCCN(CCC)S(=O)(=O)N1CCN(Cc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C18H29N3O4S/c1-3-8-20(9-4-2)26(24,25)21-12-10-19(11-13-21)15-16-6-5-7-17(14-16)18(22)23/h5-7,14H,3-4,8-13,15H2,1-2H3,(H,22,23)
InChIKeyVVTZLGPLDLLYRD-UHFFFAOYSA-N
MW383.51 g/mol
LogP1.87
Rot. Bonds9

About 3-[[4-(dipropylsulfamoyl)piperazin-1-yl]methyl]benzoic acid

3-[[4-(dipropylsulfamoyl)piperazin-1-yl]methyl]benzoic acid (PubChem CID 122033461) has the molecular formula C18H29N3O4S and a molecular weight of 383.51 g/mol. Its IUPAC name is 3-[[4-(dipropylsulfamoyl)piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(dipropylsulfamoyl)piperazin-1-yl]methyl]benzoic acid
PubChem CID122033461
Molecular FormulaC18H29N3O4S
Molecular Weight383.51 g/mol
Exact Mass383.19
IUPAC Name3-[[4-(dipropylsulfamoyl)piperazin-1-yl]methyl]benzoic acid
SMILESCCCN(CCC)S(=O)(=O)N1CCN(Cc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C18H29N3O4S/c1-3-8-20(9-4-2)26(24,25)21-12-10-19(11-13-21)15-16-6-5-7-17(14-16)18(22)23/h5-7,14H,3-4,8-13,15H2,1-2H3,(H,22,23)
InChIKeyVVTZLGPLDLLYRD-UHFFFAOYSA-N
XLogP1.87
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-amino-4-pyridinyl)methyl]-N,N-dipropylpiperazine-1-sulfonamide
CID 136537496
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028806
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236
3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 62777259
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide
CID 43918658
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-pentan-2-ylbenzamide
CID 43924692
3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
CID 40801162
N-butan-2-yl-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43918442
3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid
CID 122028603
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dipropylsulfamoyl)piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-(dipropylsulfamoyl)piperazin-1-yl]methyl]benzoic acid (CID 122033461) is 3-[[4-(dipropylsulfamoyl)piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(dipropylsulfamoyl)piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(dipropylsulfamoyl)piperazin-1-yl]methyl]benzoic acid is CCCN(CCC)S(=O)(=O)N1CCN(Cc2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[[4-(dipropylsulfamoyl)piperazin-1-yl]methyl]benzoic acid?
The InChIKey is VVTZLGPLDLLYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4S/c1-3-8-20(9-4-2)26(24,25)21-12-10-19(11-13-21)15-16-6-5-7-17(14-16)18(22)23/h5-7,14H,3-4,8-13,15H2,1-2H3,(H,22,23).
What are the key properties of 3-[[4-(dipropylsulfamoyl)piperazin-1-yl]methyl]benzoic acid?
3-[[4-(dipropylsulfamoyl)piperazin-1-yl]methyl]benzoic acid has a molecular weight of 383.51 g/mol, XLogP of 1.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dipropylsulfamoyl)piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122033461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).