3-(N-methyl-4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid

C14H19N3O7S — CID 122059581

IUPAC3-(N-methyl-4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid
SMILESCN(CCC(=O)O)c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O7S/c1-15(5-4-14(18)19)12-3-2-11(10-13(12)17(20)21)25(22,23)16-6-8-24-9-7-16/h2-3,10H,4-9H2,1H3,(H,18,19)
InChIKeyKMSGBZQFOBHWNW-UHFFFAOYSA-N
MW373.39 g/mol
LogP0.53
Rot. Bonds7

About 3-(N-methyl-4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid

3-(N-methyl-4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid (PubChem CID 122059581) has the molecular formula C14H19N3O7S and a molecular weight of 373.39 g/mol. Its IUPAC name is 3-(N-methyl-4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-methyl-4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid
PubChem CID122059581
Molecular FormulaC14H19N3O7S
Molecular Weight373.39 g/mol
Exact Mass373.09
IUPAC Name3-(N-methyl-4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid
SMILESCN(CCC(=O)O)c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O7S/c1-15(5-4-14(18)19)12-3-2-11(10-13(12)17(20)21)25(22,23)16-6-8-24-9-7-16/h2-3,10H,4-9H2,1H3,(H,18,19)
InChIKeyKMSGBZQFOBHWNW-UHFFFAOYSA-N
XLogP0.53
TPSA130.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methyl-2-nitroanilino]propanoic acid
CID 166237594
N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 9182363
N-(cyclohexylmethyl)-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 25470819
N-methyl-N-[2-(2-methylphenoxy)ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 26448882
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 24508344
N-butyl-N-ethyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 26472283
3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-2-methylpropanoic acid
CID 122064969
2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid
CID 16771112
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 31920923
methyl 3-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoate
CID 4816086
(2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329270
(2R)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329271

Frequently Asked Questions

What is the IUPAC name of 3-(N-methyl-4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid?
The IUPAC name of 3-(N-methyl-4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid (CID 122059581) is 3-(N-methyl-4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid.
What is the SMILES notation for 3-(N-methyl-4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid?
The canonical SMILES for 3-(N-methyl-4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid is CN(CCC(=O)O)c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(N-methyl-4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid?
The InChIKey is KMSGBZQFOBHWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O7S/c1-15(5-4-14(18)19)12-3-2-11(10-13(12)17(20)21)25(22,23)16-6-8-24-9-7-16/h2-3,10H,4-9H2,1H3,(H,18,19).
What are the key properties of 3-(N-methyl-4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid?
3-(N-methyl-4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid has a molecular weight of 373.39 g/mol, XLogP of 0.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-methyl-4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid is sourced from PubChem (CID 122059581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).