(3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylic acid

C12H17N3O4S — CID 68664807

IUPAC(3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylic acid
SMILESNS(=O)(=O)c1ccc(C[C@@H]2CN(C(=O)O)CCN2)cc1
InChIInChI=1S/C12H17N3O4S/c13-20(18,19)11-3-1-9(2-4-11)7-10-8-15(12(16)17)6-5-14-10/h1-4,10,14H,5-8H2,(H,16,17)(H2,13,18,19)/t10-/m1/s1
InChIKeyXWTXKWKRRWMYHF-SNVBAGLBSA-N
MW299.35 g/mol
LogP-0.17
Rot. Bonds3

About (3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylic acid

(3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylic acid (PubChem CID 68664807) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is (3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylic acid
PubChem CID68664807
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name(3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylic acid
SMILESNS(=O)(=O)c1ccc(C[C@@H]2CN(C(=O)O)CCN2)cc1
InChIInChI=1S/C12H17N3O4S/c13-20(18,19)11-3-1-9(2-4-11)7-10-8-15(12(16)17)6-5-14-10/h1-4,10,14H,5-8H2,(H,16,17)(H2,13,18,19)/t10-/m1/s1
InChIKeyXWTXKWKRRWMYHF-SNVBAGLBSA-N
XLogP-0.17
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 68665120
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2-amino-1-(3-benzylpiperazin-1-yl)propan-1-one
CID 110478917
benzyl 3-benzylpiperazine-1-carboxylate;hydrochloride
CID 75088473
1-(3-benzylpiperazin-1-yl)-2-(dimethylamino)ethanone
CID 82246230
1-(3-benzylpiperazin-1-yl)butane-1,3-dione
CID 110477448
(3R)-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1-carboxylic acid
CID 68985680
2-methylpropyl 3-benzylpiperazine-1-carboxylate
CID 82248433
(3R)-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]piperazine-1-carboxylic acid
CID 68988926
benzene;chloromethane;(3S)-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 174567901
5-amino-6-[3-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 166367952
(3aR,6aS)-2-(4-sulfamoylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 141411999

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylic acid (CID 68664807) is (3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylic acid is NS(=O)(=O)c1ccc(C[C@@H]2CN(C(=O)O)CCN2)cc1.
What is the InChIKey of (3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylic acid?
The InChIKey is XWTXKWKRRWMYHF-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H17N3O4S/c13-20(18,19)11-3-1-9(2-4-11)7-10-8-15(12(16)17)6-5-14-10/h1-4,10,14H,5-8H2,(H,16,17)(H2,13,18,19)/t10-/m1/s1.
What are the key properties of (3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylic acid?
(3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of -0.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68664807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).