N,2-dihydroxy-3,3-dimethyl-4-(2-phenoxyphenyl)sulfonylbutanamide

C18H21NO6S — CID 18406828

IUPACN,2-dihydroxy-3,3-dimethyl-4-(2-phenoxyphenyl)sulfonylbutanamide
SMILESCC(C)(CS(=O)(=O)c1ccccc1Oc1ccccc1)C(O)C(=O)NO
InChIInChI=1S/C18H21NO6S/c1-18(2,16(20)17(21)19-22)12-26(23,24)15-11-7-6-10-14(15)25-13-8-4-3-5-9-13/h3-11,16,20,22H,12H2,1-2H3,(H,19,21)
InChIKeyMGAGDUZRQVBDSP-UHFFFAOYSA-N
MW379.43 g/mol
LogP2.15
Rot. Bonds7

About N,2-dihydroxy-3,3-dimethyl-4-(2-phenoxyphenyl)sulfonylbutanamide

N,2-dihydroxy-3,3-dimethyl-4-(2-phenoxyphenyl)sulfonylbutanamide (PubChem CID 18406828) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is N,2-dihydroxy-3,3-dimethyl-4-(2-phenoxyphenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN,2-dihydroxy-3,3-dimethyl-4-(2-phenoxyphenyl)sulfonylbutanamide
PubChem CID18406828
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC NameN,2-dihydroxy-3,3-dimethyl-4-(2-phenoxyphenyl)sulfonylbutanamide
SMILESCC(C)(CS(=O)(=O)c1ccccc1Oc1ccccc1)C(O)C(=O)NO
InChIInChI=1S/C18H21NO6S/c1-18(2,16(20)17(21)19-22)12-26(23,24)15-11-7-6-10-14(15)25-13-8-4-3-5-9-13/h3-11,16,20,22H,12H2,1-2H3,(H,19,21)
InChIKeyMGAGDUZRQVBDSP-UHFFFAOYSA-N
XLogP2.15
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 N,2-dihydroxy-3,3-dimethyl-4-(2-phenoxyphenyl)sulfonylbutanamide?
The IUPAC name of N,2-dihydroxy-3,3-dimethyl-4-(2-phenoxyphenyl)sulfonylbutanamide (CID 18406828) is N,2-dihydroxy-3,3-dimethyl-4-(2-phenoxyphenyl)sulfonylbutanamide.
What is the SMILES notation for N,2-dihydroxy-3,3-dimethyl-4-(2-phenoxyphenyl)sulfonylbutanamide?
The canonical SMILES for N,2-dihydroxy-3,3-dimethyl-4-(2-phenoxyphenyl)sulfonylbutanamide is CC(C)(CS(=O)(=O)c1ccccc1Oc1ccccc1)C(O)C(=O)NO.
What is the InChIKey of N,2-dihydroxy-3,3-dimethyl-4-(2-phenoxyphenyl)sulfonylbutanamide?
The InChIKey is MGAGDUZRQVBDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-18(2,16(20)17(21)19-22)12-26(23,24)15-11-7-6-10-14(15)25-13-8-4-3-5-9-13/h3-11,16,20,22H,12H2,1-2H3,(H,19,21).
What are the key properties of N,2-dihydroxy-3,3-dimethyl-4-(2-phenoxyphenyl)sulfonylbutanamide?
N,2-dihydroxy-3,3-dimethyl-4-(2-phenoxyphenyl)sulfonylbutanamide has a molecular weight of 379.43 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dihydroxy-3,3-dimethyl-4-(2-phenoxyphenyl)sulfonylbutanamide is sourced from PubChem (CID 18406828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).