1-(3-nitrophenyl)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate

C19H22N2O7S — CID 18273363

IUPAC1-(3-nitrophenyl)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OC(C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H22N2O7S/c1-3-27-17-7-9-18(10-8-17)29(25,26)20-12-11-19(22)28-14(2)15-5-4-6-16(13-15)21(23)24/h4-10,13-14,20H,3,11-12H2,1-2H3
InChIKeyMKYUHCYZXMYXDR-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.97
Rot. Bonds10

About 1-(3-nitrophenyl)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate

1-(3-nitrophenyl)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (PubChem CID 18273363) has the molecular formula C19H22N2O7S and a molecular weight of 422.46 g/mol. Its IUPAC name is 1-(3-nitrophenyl)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name1-(3-nitrophenyl)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
PubChem CID18273363
Molecular FormulaC19H22N2O7S
Molecular Weight422.46 g/mol
Exact Mass422.11
IUPAC Name1-(3-nitrophenyl)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OC(C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H22N2O7S/c1-3-27-17-7-9-18(10-8-17)29(25,26)20-12-11-19(22)28-14(2)15-5-4-6-16(13-15)21(23)24/h4-10,13-14,20H,3,11-12H2,1-2H3
InChIKeyMKYUHCYZXMYXDR-UHFFFAOYSA-N
XLogP2.97
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.97
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

[(1S)-1-(3-nitrophenyl)ethyl] 3-(benzenesulfonamido)propanoate
CID 8879908
[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 9060375
3-[(4-ethoxyphenyl)sulfonylamino]-N-methyl-N-propan-2-ylpropanamide
CID 78843826
(R)-(4-ethoxyphenyl)-(3-nitrophenyl)methanol
CID 100803960
[2-oxo-2-(propan-2-ylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 35792599
1-(3-nitrophenyl)ethyl 3-chloro-3,3-bis(methylsulfonyl)propanoate
CID 87675722
4-ethoxy-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzamide
CID 108572022
4-[(4-ethoxyphenyl)sulfonylamino]-N-(3-nitrophenyl)benzamide
CID 2344490
3-[(4-ethoxyphenyl)sulfonylamino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 112763941
(4-ethoxyphenyl)-(3-nitrophenyl)methanamine
CID 70193824
N-[2-(dimethylamino)-2-phenylethyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 43001637
N-[(2R)-butan-2-yl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 2458972

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of 1-(3-nitrophenyl)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (CID 18273363) is 1-(3-nitrophenyl)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for 1-(3-nitrophenyl)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for 1-(3-nitrophenyl)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is CCOc1ccc(S(=O)(=O)NCCC(=O)OC(C)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(3-nitrophenyl)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The InChIKey is MKYUHCYZXMYXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O7S/c1-3-27-17-7-9-18(10-8-17)29(25,26)20-12-11-19(22)28-14(2)15-5-4-6-16(13-15)21(23)24/h4-10,13-14,20H,3,11-12H2,1-2H3.
What are the key properties of 1-(3-nitrophenyl)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
1-(3-nitrophenyl)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate has a molecular weight of 422.46 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 18273363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).