ethyl (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate

C17H16ClN3O8S — CID 40857562

IUPACethyl (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate
SMILESCCOC(=O)C[C@@H](NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16ClN3O8S/c1-2-29-17(22)10-15(11-4-3-5-12(8-11)20(23)24)19-30(27,28)16-9-13(21(25)26)6-7-14(16)18/h3-9,15,19H,2,10H2,1H3/t15-/m1/s1
InChIKeyQOLIIKQQAPDKNH-OAHLLOKOSA-N
MW457.85 g/mol
LogP3.13
Rot. Bonds9

About ethyl (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate

ethyl (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate (PubChem CID 40857562) has the molecular formula C17H16ClN3O8S and a molecular weight of 457.85 g/mol. Its IUPAC name is ethyl (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate
PubChem CID40857562
Molecular FormulaC17H16ClN3O8S
Molecular Weight457.85 g/mol
Exact Mass457.03
IUPAC Nameethyl (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate
SMILESCCOC(=O)C[C@@H](NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16ClN3O8S/c1-2-29-17(22)10-15(11-4-3-5-12(8-11)20(23)24)19-30(27,28)16-9-13(21(25)26)6-7-14(16)18/h3-9,15,19H,2,10H2,1H3/t15-/m1/s1
InChIKeyQOLIIKQQAPDKNH-OAHLLOKOSA-N
XLogP3.13
TPSA158.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.85
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

ethyl 3-[(4-methoxynaphthalen-1-yl)sulfonylamino]-3-(3-nitrophenyl)propanoate
CID 4664356
(3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-phenylpropanoate
CID 7109158
ethyl 3-(3-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfonylamino]propanoate
CID 56568203
2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-5-nitrobenzenesulfonamide
CID 104982011
ethyl 3-[(2,5-dichloro-4-methoxyphenyl)sulfonylamino]-3-(4-methoxyphenyl)propanoate
CID 3952917
ethyl (3R)-3-[(2,4-dichloro-3-methylphenyl)sulfonylamino]-3-(4-methylphenyl)propanoate
CID 40844974
chloromethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate
CID 165440771
ethyl 3-[(4-chloro-3-methoxyphenyl)sulfonylamino]-3-(4-methoxyphenyl)propanoate
CID 3631613
ethyl 5-amino-5-(3-nitrophenyl)pentanoate
CID 82367096
ethyl 3-(2-chlorophenyl)-3-[(4-nitrobenzoyl)amino]propanoate
CID 3500654
ethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate
CID 7310583
2-[1-(3-nitrophenyl)propylamino]propanamide
CID 43545307

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate?
The IUPAC name of ethyl (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate (CID 40857562) is ethyl (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate.
What is the SMILES notation for ethyl (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate?
The canonical SMILES for ethyl (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate is CCOC(=O)C[C@@H](NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate?
The InChIKey is QOLIIKQQAPDKNH-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H16ClN3O8S/c1-2-29-17(22)10-15(11-4-3-5-12(8-11)20(23)24)19-30(27,28)16-9-13(21(25)26)6-7-14(16)18/h3-9,15,19H,2,10H2,1H3/t15-/m1/s1.
What are the key properties of ethyl (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate?
ethyl (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate has a molecular weight of 457.85 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate is sourced from PubChem (CID 40857562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).