2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;2-sulfanylacetic acid

C13H16Cl2N2O7S — CID 88666679

IUPAC2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;2-sulfanylacetic acid
SMILESO=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl.O=C(O)CS
InChIInChI=1S/C11H12Cl2N2O5.C2H4O2S/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20;3-2(4)1-5/h1-4,8-10,16-17H,5H2,(H,14,18);5H,1H2,(H,3,4)/t8-,9-;/m1./s1
InChIKeyXQZRNKWXFSVIJE-VTLYIQCISA-N
MW415.25 g/mol
LogP0.91
Rot. Bonds7

About 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;2-sulfanylacetic acid

2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;2-sulfanylacetic acid (PubChem CID 88666679) has the molecular formula C13H16Cl2N2O7S and a molecular weight of 415.25 g/mol. Its IUPAC name is 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;2-sulfanylacetic acid.

Molecular Properties

Compound Name2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;2-sulfanylacetic acid
PubChem CID88666679
Molecular FormulaC13H16Cl2N2O7S
Molecular Weight415.25 g/mol
Exact Mass414.01
IUPAC Name2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;2-sulfanylacetic acid
SMILESO=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl.O=C(O)CS
InChIInChI=1S/C11H12Cl2N2O5.C2H4O2S/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20;3-2(4)1-5/h1-4,8-10,16-17H,5H2,(H,14,18);5H,1H2,(H,3,4)/t8-,9-;/m1./s1
InChIKeyXQZRNKWXFSVIJE-VTLYIQCISA-N
XLogP0.91
TPSA150.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.25
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356
sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride
CID 174959839
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
disodium;butanedioate;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 67035474
aniline;cobalt;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;platinum
CID 175608739
2-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 23275537
2,2-dichloro-N-[(1S,2R)-1-hydroxy-1-(4-nitrophenyl)butan-2-yl]acetamide
CID 59667733
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87590162
2,2-dichloro-N-[1-chloro-3-hydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 159241506
3-(chloromethyl)benzoic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 67938179
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hept-1-ene
CID 70286435
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;2-sulfanylacetic acid?
The IUPAC name of 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;2-sulfanylacetic acid (CID 88666679) is 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;2-sulfanylacetic acid.
What is the SMILES notation for 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;2-sulfanylacetic acid?
The canonical SMILES for 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;2-sulfanylacetic acid is O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl.O=C(O)CS.
What is the InChIKey of 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;2-sulfanylacetic acid?
The InChIKey is XQZRNKWXFSVIJE-VTLYIQCISA-N. The full InChI is InChI=1S/C11H12Cl2N2O5.C2H4O2S/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20;3-2(4)1-5/h1-4,8-10,16-17H,5H2,(H,14,18);5H,1H2,(H,3,4)/t8-,9-;/m1./s1.
What are the key properties of 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;2-sulfanylacetic acid?
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;2-sulfanylacetic acid has a molecular weight of 415.25 g/mol, XLogP of 0.91, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;2-sulfanylacetic acid is sourced from PubChem (CID 88666679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).