ethyl 3-[4-[(1,1-dihydroxythian-4-yl)-propylamino]-3-nitrophenyl]-3-methylbutanoate

C21H34N2O6S — CID 122587581

IUPACethyl 3-[4-[(1,1-dihydroxythian-4-yl)-propylamino]-3-nitrophenyl]-3-methylbutanoate
SMILESCCCN(c1ccc(C(C)(C)CC(=O)OCC)cc1[N+](=O)[O-])C1CCS(O)(O)CC1
InChIInChI=1S/C21H34N2O6S/c1-5-11-22(17-9-12-30(27,28)13-10-17)18-8-7-16(14-19(18)23(25)26)21(3,4)15-20(24)29-6-2/h7-8,14,17,27-28H,5-6,9-13,15H2,1-4H3
InChIKeySXXXCAHGIMCRGL-UHFFFAOYSA-N
MW442.58 g/mol
LogP4.95
Rot. Bonds9

About ethyl 3-[4-[(1,1-dihydroxythian-4-yl)-propylamino]-3-nitrophenyl]-3-methylbutanoate

ethyl 3-[4-[(1,1-dihydroxythian-4-yl)-propylamino]-3-nitrophenyl]-3-methylbutanoate (PubChem CID 122587581) has the molecular formula C21H34N2O6S and a molecular weight of 442.58 g/mol. Its IUPAC name is ethyl 3-[4-[(1,1-dihydroxythian-4-yl)-propylamino]-3-nitrophenyl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(1,1-dihydroxythian-4-yl)-propylamino]-3-nitrophenyl]-3-methylbutanoate
PubChem CID122587581
Molecular FormulaC21H34N2O6S
Molecular Weight442.58 g/mol
Exact Mass442.21
IUPAC Nameethyl 3-[4-[(1,1-dihydroxythian-4-yl)-propylamino]-3-nitrophenyl]-3-methylbutanoate
SMILESCCCN(c1ccc(C(C)(C)CC(=O)OCC)cc1[N+](=O)[O-])C1CCS(O)(O)CC1
InChIInChI=1S/C21H34N2O6S/c1-5-11-22(17-9-12-30(27,28)13-10-17)18-8-7-16(14-19(18)23(25)26)21(3,4)15-20(24)29-6-2/h7-8,14,17,27-28H,5-6,9-13,15H2,1-4H3
InChIKeySXXXCAHGIMCRGL-UHFFFAOYSA-N
XLogP4.95
TPSA113.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.95
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(1,1-dihydroxythian-4-yl)-propylamino]-3-nitrophenyl]-3-methylbutanoate?
The IUPAC name of ethyl 3-[4-[(1,1-dihydroxythian-4-yl)-propylamino]-3-nitrophenyl]-3-methylbutanoate (CID 122587581) is ethyl 3-[4-[(1,1-dihydroxythian-4-yl)-propylamino]-3-nitrophenyl]-3-methylbutanoate.
What is the SMILES notation for ethyl 3-[4-[(1,1-dihydroxythian-4-yl)-propylamino]-3-nitrophenyl]-3-methylbutanoate?
The canonical SMILES for ethyl 3-[4-[(1,1-dihydroxythian-4-yl)-propylamino]-3-nitrophenyl]-3-methylbutanoate is CCCN(c1ccc(C(C)(C)CC(=O)OCC)cc1[N+](=O)[O-])C1CCS(O)(O)CC1.
What is the InChIKey of ethyl 3-[4-[(1,1-dihydroxythian-4-yl)-propylamino]-3-nitrophenyl]-3-methylbutanoate?
The InChIKey is SXXXCAHGIMCRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O6S/c1-5-11-22(17-9-12-30(27,28)13-10-17)18-8-7-16(14-19(18)23(25)26)21(3,4)15-20(24)29-6-2/h7-8,14,17,27-28H,5-6,9-13,15H2,1-4H3.
What are the key properties of ethyl 3-[4-[(1,1-dihydroxythian-4-yl)-propylamino]-3-nitrophenyl]-3-methylbutanoate?
ethyl 3-[4-[(1,1-dihydroxythian-4-yl)-propylamino]-3-nitrophenyl]-3-methylbutanoate has a molecular weight of 442.58 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(1,1-dihydroxythian-4-yl)-propylamino]-3-nitrophenyl]-3-methylbutanoate is sourced from PubChem (CID 122587581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).