3-(benzylsulfonylamino)-3-(3-nitrophenyl)propanoic acid

C16H16N2O6S — CID 3403075

IUPAC3-(benzylsulfonylamino)-3-(3-nitrophenyl)propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)Cc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O6S/c19-16(20)10-15(13-7-4-8-14(9-13)18(21)22)17-25(23,24)11-12-5-2-1-3-6-12/h1-9,15,17H,10-11H2,(H,19,20)
InChIKeyVLQJDYZLSCDHME-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.23
Rot. Bonds8

About 3-(benzylsulfonylamino)-3-(3-nitrophenyl)propanoic acid

3-(benzylsulfonylamino)-3-(3-nitrophenyl)propanoic acid (PubChem CID 3403075) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is 3-(benzylsulfonylamino)-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name3-(benzylsulfonylamino)-3-(3-nitrophenyl)propanoic acid
PubChem CID3403075
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Name3-(benzylsulfonylamino)-3-(3-nitrophenyl)propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)Cc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O6S/c19-16(20)10-15(13-7-4-8-14(9-13)18(21)22)17-25(23,24)11-12-5-2-1-3-6-12/h1-9,15,17H,10-11H2,(H,19,20)
InChIKeyVLQJDYZLSCDHME-UHFFFAOYSA-N
XLogP2.23
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(Mesitylsulfonyl)amino]-3-(3-nitrophenyl)propanoic acid
CID 3477351
(s)-(4-Nitro-benzenesulfonylamino)-phenyl-acetic acid
CID 362697
3-Amino-3-(3-nitrophenyl)propanoic acid
CID 237320
3-{[(3-Nitrophenyl)sulfonyl]amino}-3-phenylpropanoic acid
CID 2862632
N-(4-Nitrophenylsulfonyl)-L-phenylalanine
CID 7019161
(s)-3-Amino-3-(3-nitrophenyl)propionic acid
CID 706689
(2R)-[(4-Nitrobenzene-1-sulfonyl)amino](phenyl)acetic acid
CID 362696
2-(Benzenesulfonamido)-3-(4-nitrophenyl)propanoic acid
CID 2747354
3-(4-Fluorophenyl)-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 16001643
3-Amino-3-(3-nitrophenyl)-propionic acid hydrochloride
CID 2868206
2-[4-[2-[(4-Nitrophenyl)sulfonylamino]ethylsulfanyl]phenyl]acetic acid
CID 10408435
2-((4-Nitrophenyl)sulfonamido)-2-phenylacetic acid
CID 500046

Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfonylamino)-3-(3-nitrophenyl)propanoic acid?
The IUPAC name of 3-(benzylsulfonylamino)-3-(3-nitrophenyl)propanoic acid (CID 3403075) is 3-(benzylsulfonylamino)-3-(3-nitrophenyl)propanoic acid.
What is the SMILES notation for 3-(benzylsulfonylamino)-3-(3-nitrophenyl)propanoic acid?
The canonical SMILES for 3-(benzylsulfonylamino)-3-(3-nitrophenyl)propanoic acid is O=C(O)CC(NS(=O)(=O)Cc1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(benzylsulfonylamino)-3-(3-nitrophenyl)propanoic acid?
The InChIKey is VLQJDYZLSCDHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c19-16(20)10-15(13-7-4-8-14(9-13)18(21)22)17-25(23,24)11-12-5-2-1-3-6-12/h1-9,15,17H,10-11H2,(H,19,20).
What are the key properties of 3-(benzylsulfonylamino)-3-(3-nitrophenyl)propanoic acid?
3-(benzylsulfonylamino)-3-(3-nitrophenyl)propanoic acid has a molecular weight of 364.38 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfonylamino)-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 3403075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).