2-[[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid

C17H14N2O7S — CID 45474474

IUPAC2-[[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1ccc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H14N2O7S/c20-16(10-7-12-3-1-2-4-15(12)19(23)24)13-5-8-14(9-6-13)27(25,26)18-11-17(21)22/h1-10,18H,11H2,(H,21,22)/b10-7+
InChIKeyGHRJXDABAPNBNL-JXMROGBWSA-N
MW390.37 g/mol
LogP1.85
Rot. Bonds8

About 2-[[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid

2-[[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid (PubChem CID 45474474) has the molecular formula C17H14N2O7S and a molecular weight of 390.37 g/mol. Its IUPAC name is 2-[[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid
PubChem CID45474474
Molecular FormulaC17H14N2O7S
Molecular Weight390.37 g/mol
Exact Mass390.05
IUPAC Name2-[[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1ccc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H14N2O7S/c20-16(10-7-12-3-1-2-4-15(12)19(23)24)13-5-8-14(9-6-13)27(25,26)18-11-17(21)22/h1-10,18H,11H2,(H,21,22)/b10-7+
InChIKeyGHRJXDABAPNBNL-JXMROGBWSA-N
XLogP1.85
TPSA143.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid
CID 45474526
1-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 4811006
(Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid
CID 70083415
3-[[4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]sulfonylamino]propanoic acid
CID 46632163
3-(2-hydroxy-3-nitrophenyl)-1-phenylprop-2-en-1-one
CID 71324009
N-methyl-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetamide
CID 8830373
2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 16555409
N-[4-(butylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide
CID 2938761
4-[(E)-3-(2-methylphenyl)prop-2-enoyl]-N-propylbenzenesulfonamide
CID 25466152
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
2-[[4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]phenyl]sulfonylamino]acetic acid
CID 55772241

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid (CID 45474474) is 2-[[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid is O=C(O)CNS(=O)(=O)c1ccc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid?
The InChIKey is GHRJXDABAPNBNL-JXMROGBWSA-N. The full InChI is InChI=1S/C17H14N2O7S/c20-16(10-7-12-3-1-2-4-15(12)19(23)24)13-5-8-14(9-6-13)27(25,26)18-11-17(21)22/h1-10,18H,11H2,(H,21,22)/b10-7+.
What are the key properties of 2-[[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid?
2-[[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid has a molecular weight of 390.37 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 45474474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).