4-(2-nitrophenyl)sulfanyl-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide

C16H22N2O8S — CID 3678684

IUPAC4-(2-nitrophenyl)sulfanyl-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
SMILESO=C(CCCSc1ccccc1[N+](=O)[O-])NC1C(O)OC(CO)C(O)C1O
InChIInChI=1S/C16H22N2O8S/c19-8-10-14(21)15(22)13(16(23)26-10)17-12(20)6-3-7-27-11-5-2-1-4-9(11)18(24)25/h1-2,4-5,10,13-16,19,21-23H,3,6-8H2,(H,17,20)
InChIKeySDYARGLMKXJOGP-UHFFFAOYSA-N
MW402.43 g/mol
LogP-0.62
Rot. Bonds8

About 4-(2-nitrophenyl)sulfanyl-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide

4-(2-nitrophenyl)sulfanyl-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide (PubChem CID 3678684) has the molecular formula C16H22N2O8S and a molecular weight of 402.43 g/mol. Its IUPAC name is 4-(2-nitrophenyl)sulfanyl-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide.

Molecular Properties

Compound Name4-(2-nitrophenyl)sulfanyl-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
PubChem CID3678684
Molecular FormulaC16H22N2O8S
Molecular Weight402.43 g/mol
Exact Mass402.11
IUPAC Name4-(2-nitrophenyl)sulfanyl-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
SMILESO=C(CCCSc1ccccc1[N+](=O)[O-])NC1C(O)OC(CO)C(O)C1O
InChIInChI=1S/C16H22N2O8S/c19-8-10-14(21)15(22)13(16(23)26-10)17-12(20)6-3-7-27-11-5-2-1-4-9(11)18(24)25/h1-2,4-5,10,13-16,19,21-23H,3,6-8H2,(H,17,20)
InChIKeySDYARGLMKXJOGP-UHFFFAOYSA-N
XLogP-0.62
TPSA162.39 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 5-0.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-(2-nitrophenyl)sulfanyl-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide?
The IUPAC name of 4-(2-nitrophenyl)sulfanyl-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide (CID 3678684) is 4-(2-nitrophenyl)sulfanyl-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide.
What is the SMILES notation for 4-(2-nitrophenyl)sulfanyl-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide?
The canonical SMILES for 4-(2-nitrophenyl)sulfanyl-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide is O=C(CCCSc1ccccc1[N+](=O)[O-])NC1C(O)OC(CO)C(O)C1O.
What is the InChIKey of 4-(2-nitrophenyl)sulfanyl-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide?
The InChIKey is SDYARGLMKXJOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O8S/c19-8-10-14(21)15(22)13(16(23)26-10)17-12(20)6-3-7-27-11-5-2-1-4-9(11)18(24)25/h1-2,4-5,10,13-16,19,21-23H,3,6-8H2,(H,17,20).
What are the key properties of 4-(2-nitrophenyl)sulfanyl-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide?
4-(2-nitrophenyl)sulfanyl-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide has a molecular weight of 402.43 g/mol, XLogP of -0.62, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitrophenyl)sulfanyl-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide is sourced from PubChem (CID 3678684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).