4-[[[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]amino]methyl]benzoic acid

C15H21N3O5S — CID 122020881

IUPAC4-[[[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]amino]methyl]benzoic acid
SMILESC[C@H]1CN(C(=O)NCc2ccc(C(=O)O)cc2)CCN1S(C)(=O)=O
InChIInChI=1S/C15H21N3O5S/c1-11-10-17(7-8-18(11)24(2,22)23)15(21)16-9-12-3-5-13(6-4-12)14(19)20/h3-6,11H,7-10H2,1-2H3,(H,16,21)(H,19,20)/t11-/m0/s1
InChIKeyIJNGTMQBHSOZCP-NSHDSACASA-N
MW355.42 g/mol
LogP0.56
Rot. Bonds4

About 4-[[[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]amino]methyl]benzoic acid

4-[[[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 122020881) has the molecular formula C15H21N3O5S and a molecular weight of 355.42 g/mol. Its IUPAC name is 4-[[[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]amino]methyl]benzoic acid
PubChem CID122020881
Molecular FormulaC15H21N3O5S
Molecular Weight355.42 g/mol
Exact Mass355.12
IUPAC Name4-[[[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]amino]methyl]benzoic acid
SMILESC[C@H]1CN(C(=O)NCc2ccc(C(=O)O)cc2)CCN1S(C)(=O)=O
InChIInChI=1S/C15H21N3O5S/c1-11-10-17(7-8-18(11)24(2,22)23)15(21)16-9-12-3-5-13(6-4-12)14(19)20/h3-6,11H,7-10H2,1-2H3,(H,16,21)(H,19,20)/t11-/m0/s1
InChIKeyIJNGTMQBHSOZCP-NSHDSACASA-N
XLogP0.56
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]benzoic acid
CID 120552705
4-[[(3-methylsulfonylazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122020615
4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 63550040
5-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]furan-2-carboxylic acid
CID 120552708
4-[[(2-methyl-4-phenylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 122021125
3-[2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-2-oxoethyl]benzoic acid
CID 120552722
4-[[[(2R)-2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)piperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122019924
4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122019575
(3S,4S)-1-[(4-carboxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122019898
4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020589
4-[[(4-cyclopropylsulfonyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122020475
4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid
CID 61403953

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]amino]methyl]benzoic acid (CID 122020881) is 4-[[[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]amino]methyl]benzoic acid is C[C@H]1CN(C(=O)NCc2ccc(C(=O)O)cc2)CCN1S(C)(=O)=O.
What is the InChIKey of 4-[[[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is IJNGTMQBHSOZCP-NSHDSACASA-N. The full InChI is InChI=1S/C15H21N3O5S/c1-11-10-17(7-8-18(11)24(2,22)23)15(21)16-9-12-3-5-13(6-4-12)14(19)20/h3-6,11H,7-10H2,1-2H3,(H,16,21)(H,19,20)/t11-/m0/s1.
What are the key properties of 4-[[[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]amino]methyl]benzoic acid?
4-[[[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 355.42 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122020881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).