2-(hydroxymethyl)-N,N-dimethyl-5-nitrobenzenesulfonamide

C9H12N2O5S — CID 162727781

IUPAC2-(hydroxymethyl)-N,N-dimethyl-5-nitrobenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1CO
InChIInChI=1S/C9H12N2O5S/c1-10(2)17(15,16)9-5-8(11(13)14)4-3-7(9)6-12/h3-5,12H,6H2,1-2H3
InChIKeyVPZTYDFABIPFKM-UHFFFAOYSA-N
MW260.27 g/mol
LogP0.34
Rot. Bonds4

About 2-(hydroxymethyl)-N,N-dimethyl-5-nitrobenzenesulfonamide

2-(hydroxymethyl)-N,N-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 162727781) has the molecular formula C9H12N2O5S and a molecular weight of 260.27 g/mol. Its IUPAC name is 2-(hydroxymethyl)-N,N-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(hydroxymethyl)-N,N-dimethyl-5-nitrobenzenesulfonamide
PubChem CID162727781
Molecular FormulaC9H12N2O5S
Molecular Weight260.27 g/mol
Exact Mass260.05
IUPAC Name2-(hydroxymethyl)-N,N-dimethyl-5-nitrobenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1CO
InChIInChI=1S/C9H12N2O5S/c1-10(2)17(15,16)9-5-8(11(13)14)4-3-7(9)6-12/h3-5,12H,6H2,1-2H3
InChIKeyVPZTYDFABIPFKM-UHFFFAOYSA-N
XLogP0.34
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(2-hydroxyethyl)-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 162727170
2-(ethylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 62148765
N,N,2-trimethyl-4-nitrobenzenesulfonamide
CID 37477641
2-hydrazinyl-N,N-dimethyl-4-nitrobenzenesulfonamide
CID 43142166
2-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153
(2-iodo-5-nitrophenyl)methanol
CID 118269742
(5-nitro-2-propan-2-ylphenyl)methanol
CID 118268647
2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide
CID 104553539
[2-[cyclopropyl(methyl)amino]-5-nitrophenyl]methanol
CID 43265160
N-(2-hydroxyethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 15590967
2-ethyl-4-nitrophenol;2-(hydroxymethyl)-4-nitrophenol;methane
CID 157342719
[2-(dipropylamino)-5-nitrophenyl]methanol
CID 28963458

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-N,N-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of 2-(hydroxymethyl)-N,N-dimethyl-5-nitrobenzenesulfonamide (CID 162727781) is 2-(hydroxymethyl)-N,N-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(hydroxymethyl)-N,N-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-(hydroxymethyl)-N,N-dimethyl-5-nitrobenzenesulfonamide is CN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1CO.
What is the InChIKey of 2-(hydroxymethyl)-N,N-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is VPZTYDFABIPFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5S/c1-10(2)17(15,16)9-5-8(11(13)14)4-3-7(9)6-12/h3-5,12H,6H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-N,N-dimethyl-5-nitrobenzenesulfonamide?
2-(hydroxymethyl)-N,N-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 260.27 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-N,N-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 162727781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).