N-(1,3-dihydroxypropan-2-yl)-1-(2-nitrophenyl)methanesulfonamide

C10H14N2O6S — CID 65314292

IUPACN-(1,3-dihydroxypropan-2-yl)-1-(2-nitrophenyl)methanesulfonamide
SMILESO=[N+]([O-])c1ccccc1CS(=O)(=O)NC(CO)CO
InChIInChI=1S/C10H14N2O6S/c13-5-9(6-14)11-19(17,18)7-8-3-1-2-4-10(8)12(15)16/h1-4,9,11,13-14H,5-7H2
InChIKeyFYUPTOCHQYGWED-UHFFFAOYSA-N
MW290.30 g/mol
LogP-0.63
Rot. Bonds7

About N-(1,3-dihydroxypropan-2-yl)-1-(2-nitrophenyl)methanesulfonamide

N-(1,3-dihydroxypropan-2-yl)-1-(2-nitrophenyl)methanesulfonamide (PubChem CID 65314292) has the molecular formula C10H14N2O6S and a molecular weight of 290.30 g/mol. Its IUPAC name is N-(1,3-dihydroxypropan-2-yl)-1-(2-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(1,3-dihydroxypropan-2-yl)-1-(2-nitrophenyl)methanesulfonamide
PubChem CID65314292
Molecular FormulaC10H14N2O6S
Molecular Weight290.30 g/mol
Exact Mass290.06
IUPAC NameN-(1,3-dihydroxypropan-2-yl)-1-(2-nitrophenyl)methanesulfonamide
SMILESO=[N+]([O-])c1ccccc1CS(=O)(=O)NC(CO)CO
InChIInChI=1S/C10H14N2O6S/c13-5-9(6-14)11-19(17,18)7-8-3-1-2-4-10(8)12(15)16/h1-4,9,11,13-14H,5-7H2
InChIKeyFYUPTOCHQYGWED-UHFFFAOYSA-N
XLogP-0.63
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-but-3-en-2-yl-1-(2-nitrophenyl)methanesulfonamide
CID 75506109
(2S)-2-[(2-nitrophenyl)methylsulfonylamino]pentanoic acid
CID 104934781
N-(2-amino-1,2-diphenylethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 59537384
2-[(2-nitrophenyl)methylsulfonylamino]acetamide
CID 64591767
N-(2-amino-1-cyclopropylethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 65188663
N-(4-hydroxyphenyl)-1-(2-nitrophenyl)methanesulfonamide
CID 62022225
1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 3734550
2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid
CID 62022787
N-(2,2-dimethoxyethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 62967512
N-(azetidin-3-yl)-1-(2-nitrophenyl)methanesulfonamide
CID 66185393
N-(2-methylpropoxy)-1-(2-nitrophenyl)methanesulfonamide
CID 82715134
4-[(2-nitrophenyl)methylsulfonylamino]butanoic acid
CID 62021246

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxypropan-2-yl)-1-(2-nitrophenyl)methanesulfonamide?
The IUPAC name of N-(1,3-dihydroxypropan-2-yl)-1-(2-nitrophenyl)methanesulfonamide (CID 65314292) is N-(1,3-dihydroxypropan-2-yl)-1-(2-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-(1,3-dihydroxypropan-2-yl)-1-(2-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-(1,3-dihydroxypropan-2-yl)-1-(2-nitrophenyl)methanesulfonamide is O=[N+]([O-])c1ccccc1CS(=O)(=O)NC(CO)CO.
What is the InChIKey of N-(1,3-dihydroxypropan-2-yl)-1-(2-nitrophenyl)methanesulfonamide?
The InChIKey is FYUPTOCHQYGWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O6S/c13-5-9(6-14)11-19(17,18)7-8-3-1-2-4-10(8)12(15)16/h1-4,9,11,13-14H,5-7H2.
What are the key properties of N-(1,3-dihydroxypropan-2-yl)-1-(2-nitrophenyl)methanesulfonamide?
N-(1,3-dihydroxypropan-2-yl)-1-(2-nitrophenyl)methanesulfonamide has a molecular weight of 290.30 g/mol, XLogP of -0.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxypropan-2-yl)-1-(2-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 65314292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).