2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoic acid

C14H21N3O4S — CID 70057612

IUPAC2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoic acid
SMILESCN1CCN(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C14H21N3O4S/c1-16-7-9-17(10-8-16)22(20,21)15-13(14(18)19)11-12-5-3-2-4-6-12/h2-6,13,15H,7-11H2,1H3,(H,18,19)
InChIKeyFVNISLPEDHUYBH-UHFFFAOYSA-N
MW327.41 g/mol
LogP-0.24
Rot. Bonds6

About 2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoic acid

2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 70057612) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID70057612
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoic acid
SMILESCN1CCN(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C14H21N3O4S/c1-16-7-9-17(10-8-16)22(20,21)15-13(14(18)19)11-12-5-3-2-4-6-12/h2-6,13,15H,7-11H2,1H3,(H,18,19)
InChIKeyFVNISLPEDHUYBH-UHFFFAOYSA-N
XLogP-0.24
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(azetidin-1-ylsulfonylamino)-3-phenylpropanoic acid
CID 122069411
(2R)-2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylamino]-3-phenylpropanamide
CID 98730303
(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-N-imidazol-1-yl-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanamide
CID 70057227
2-[[4-(2-methyl-1,3-benzothiazol-5-yl)piperazin-1-yl]sulfonylamino]-3-phenylpropanoic acid
CID 143065309
(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]-3-phenyl-N-pyrazol-1-ylpropanamide
CID 70058334
(2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-phenylpropanamide
CID 99967643
N-[2,6-di(propan-2-yl)phenyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide
CID 19874945
2-(1-hydroxyethylsulfonylamino)-3-phenylpropanoic acid
CID 176961767
3-phenyl-2-(propan-2-ylsulfamoylamino)propanoic acid
CID 85300232
2-(2,3-dihydro-1H-inden-2-ylsulfonylamino)-3-phenylpropanoic acid
CID 167838567
2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid
CID 82840375
2-(tert-butylsulfamoylamino)-3-phenylpropanoic acid
CID 114805224

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoic acid (CID 70057612) is 2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoic acid is CN1CCN(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)CC1.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is FVNISLPEDHUYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-16-7-9-17(10-8-16)22(20,21)15-13(14(18)19)11-12-5-3-2-4-6-12/h2-6,13,15H,7-11H2,1H3,(H,18,19).
What are the key properties of 2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoic acid?
2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 327.41 g/mol, XLogP of -0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 70057612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).