N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide

C10H14N2O6S — CID 3022661

IUPACN-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide
SMILESCS(=O)(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H14N2O6S/c1-19(17,18)11-9(6-13)10(14)7-2-4-8(5-3-7)12(15)16/h2-5,9-11,13-14H,6H2,1H3
InChIKeyPONRZCGYVXGRIU-UHFFFAOYSA-N
MW290.30 g/mol
LogP-0.46
Rot. Bonds6

About N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide

N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide (PubChem CID 3022661) has the molecular formula C10H14N2O6S and a molecular weight of 290.30 g/mol. Its IUPAC name is N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide
PubChem CID3022661
Molecular FormulaC10H14N2O6S
Molecular Weight290.30 g/mol
Exact Mass290.06
IUPAC NameN-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide
SMILESCS(=O)(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H14N2O6S/c1-19(17,18)11-9(6-13)10(14)7-2-4-8(5-3-7)12(15)16/h2-5,9-11,13-14H,6H2,1H3
InChIKeyPONRZCGYVXGRIU-UHFFFAOYSA-N
XLogP-0.46
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 5-0.46
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-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
CID 98618274
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
CID 159352873
3-amino-N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]benzenesulfonamide
CID 40549704
3-amino-N-[(1S,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]benzenesulfonamide
CID 40549707
ethyl (2R,3S)-3-hydroxy-2-(methanesulfonamido)-3-(4-nitrophenyl)propanoate
CID 40525520
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
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
2-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 23275537
2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride
CID 174959839
4-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-4-oxobutanoate
CID 7025313

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide?
The IUPAC name of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide (CID 3022661) is N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide?
The canonical SMILES for N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide is CS(=O)(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide?
The InChIKey is PONRZCGYVXGRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O6S/c1-19(17,18)11-9(6-13)10(14)7-2-4-8(5-3-7)12(15)16/h2-5,9-11,13-14H,6H2,1H3.
What are the key properties of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide?
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide has a molecular weight of 290.30 g/mol, XLogP of -0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide is sourced from PubChem (CID 3022661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).