N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide

C12H19N3O5S — CID 115993732

IUPACN-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
SMILESCNc1cccc(S(=O)(=O)N(C)CC(C)(C)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O5S/c1-12(2,16)8-14(4)21(19,20)10-7-5-6-9(13-3)11(10)15(17)18/h5-7,13,16H,8H2,1-4H3
InChIKeyUNRSZDGOJDXMDL-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.03
Rot. Bonds6

About N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide

N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide (PubChem CID 115993732) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
PubChem CID115993732
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC NameN-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
SMILESCNc1cccc(S(=O)(=O)N(C)CC(C)(C)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O5S/c1-12(2,16)8-14(4)21(19,20)10-7-5-6-9(13-3)11(10)15(17)18/h5-7,13,16H,8H2,1-4H3
InChIKeyUNRSZDGOJDXMDL-UHFFFAOYSA-N
XLogP1.03
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.03
H-Bond Donors ≤ 52
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-ethyl-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
CID 112675307
N-(2-hydroxyethyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
CID 112675323
N,N-bis(2-hydroxyethyl)-3-(methylamino)-2-nitrobenzenesulfonamide
CID 115993466
3-fluoro-N-methyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 115589530
N-methyl-3-(methylamino)-2-nitro-N-pentan-2-ylbenzenesulfonamide
CID 115993430
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82847270
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
N-butyl-3-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide
CID 115993200
3-amino-N-(2,2-dimethylpropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 115993546
5-hydrazinyl-N-(2-hydroxy-2-methylpropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 79379501
N-(cyclopropylmethyl)-3-hydrazinyl-N-methyl-2-nitrobenzenesulfonamide
CID 115992755
N,N-dimethyl-2-[3-(methylamino)-2-nitroanilino]acetamide
CID 80783693

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide (CID 115993732) is N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide is CNc1cccc(S(=O)(=O)N(C)CC(C)(C)O)c1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide?
The InChIKey is UNRSZDGOJDXMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-12(2,16)8-14(4)21(19,20)10-7-5-6-9(13-3)11(10)15(17)18/h5-7,13,16H,8H2,1-4H3.
What are the key properties of N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide?
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide has a molecular weight of 317.37 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115993732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).