2-[2-methoxyethyl-[4-[1-(4-nitrophenyl)cyclobutyl]phenyl]sulfonylamino]acetic acid

C21H24N2O7S — CID 142642302

IUPAC2-[2-methoxyethyl-[4-[1-(4-nitrophenyl)cyclobutyl]phenyl]sulfonylamino]acetic acid
SMILESCOCCN(CC(=O)O)S(=O)(=O)c1ccc(C2(c3ccc([N+](=O)[O-])cc3)CCC2)cc1
InChIInChI=1S/C21H24N2O7S/c1-30-14-13-22(15-20(24)25)31(28,29)19-9-5-17(6-10-19)21(11-2-12-21)16-3-7-18(8-4-16)23(26)27/h3-10H,2,11-15H2,1H3,(H,24,25)
InChIKeyRRZVMKIGEIUABU-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.79
Rot. Bonds10

About 2-[2-methoxyethyl-[4-[1-(4-nitrophenyl)cyclobutyl]phenyl]sulfonylamino]acetic acid

2-[2-methoxyethyl-[4-[1-(4-nitrophenyl)cyclobutyl]phenyl]sulfonylamino]acetic acid (PubChem CID 142642302) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-[2-methoxyethyl-[4-[1-(4-nitrophenyl)cyclobutyl]phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[2-methoxyethyl-[4-[1-(4-nitrophenyl)cyclobutyl]phenyl]sulfonylamino]acetic acid
PubChem CID142642302
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Name2-[2-methoxyethyl-[4-[1-(4-nitrophenyl)cyclobutyl]phenyl]sulfonylamino]acetic acid
SMILESCOCCN(CC(=O)O)S(=O)(=O)c1ccc(C2(c3ccc([N+](=O)[O-])cc3)CCC2)cc1
InChIInChI=1S/C21H24N2O7S/c1-30-14-13-22(15-20(24)25)31(28,29)19-9-5-17(6-10-19)21(11-2-12-21)16-3-7-18(8-4-16)23(26)27/h3-10H,2,11-15H2,1H3,(H,24,25)
InChIKeyRRZVMKIGEIUABU-UHFFFAOYSA-N
XLogP2.79
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid
CID 175653547
2-[cyclopropylmethyl-(4-nitrophenyl)sulfonylamino]acetic acid
CID 43656191
N-(2-hydroxyethyl)-N-(2-methoxyethyl)-3-nitrobenzenesulfonamide
CID 104626174
2-(4-methoxy-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100525847
N-(2-methoxyethyl)-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 31771604
methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
CID 164875549
4-[carboxymethyl-[(4-nitrophenyl)methyl]sulfamoyl]benzoic acid
CID 10715617
3-[[2-(4-methylphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]propanoic acid
CID 25102509
2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid
CID 71676651
tert-butyl N-[(2S)-3-hydroxy-4-[2-methoxyethyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 58492224
N-(2-aminoethyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 165493951
N-(2-methoxyethyl)-1-(4-nitrophenyl)cyclopropane-1-carboxamide
CID 100788996

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxyethyl-[4-[1-(4-nitrophenyl)cyclobutyl]phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[2-methoxyethyl-[4-[1-(4-nitrophenyl)cyclobutyl]phenyl]sulfonylamino]acetic acid (CID 142642302) is 2-[2-methoxyethyl-[4-[1-(4-nitrophenyl)cyclobutyl]phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[2-methoxyethyl-[4-[1-(4-nitrophenyl)cyclobutyl]phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[2-methoxyethyl-[4-[1-(4-nitrophenyl)cyclobutyl]phenyl]sulfonylamino]acetic acid is COCCN(CC(=O)O)S(=O)(=O)c1ccc(C2(c3ccc([N+](=O)[O-])cc3)CCC2)cc1.
What is the InChIKey of 2-[2-methoxyethyl-[4-[1-(4-nitrophenyl)cyclobutyl]phenyl]sulfonylamino]acetic acid?
The InChIKey is RRZVMKIGEIUABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-30-14-13-22(15-20(24)25)31(28,29)19-9-5-17(6-10-19)21(11-2-12-21)16-3-7-18(8-4-16)23(26)27/h3-10H,2,11-15H2,1H3,(H,24,25).
What are the key properties of 2-[2-methoxyethyl-[4-[1-(4-nitrophenyl)cyclobutyl]phenyl]sulfonylamino]acetic acid?
2-[2-methoxyethyl-[4-[1-(4-nitrophenyl)cyclobutyl]phenyl]sulfonylamino]acetic acid has a molecular weight of 448.50 g/mol, XLogP of 2.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxyethyl-[4-[1-(4-nitrophenyl)cyclobutyl]phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 142642302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).