N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide

C12H19N3O5S — CID 82847270

IUPACN-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
SMILESCNc1cc(S(=O)(=O)N(C)CC(C)(C)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O5S/c1-12(2,16)8-14(4)21(19,20)9-5-6-11(15(17)18)10(7-9)13-3/h5-7,13,16H,8H2,1-4H3
InChIKeySYLUHINNBMDQJW-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.03
Rot. Bonds6

About N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide

N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide (PubChem CID 82847270) 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)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
PubChem CID82847270
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC NameN-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
SMILESCNc1cc(S(=O)(=O)N(C)CC(C)(C)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O5S/c1-12(2,16)8-14(4)21(19,20)9-5-6-11(15(17)18)10(7-9)13-3/h5-7,13,16H,8H2,1-4H3
InChIKeySYLUHINNBMDQJW-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-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
CID 115993732
N-butan-2-yl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854127
5-hydrazinyl-N-(2-hydroxy-2-methylpropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 79379501
N-cyclopropyl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854203
N-(2-hydroxyethyl)-3-(methylamino)-4-nitro-N-propan-2-ylbenzenesulfonamide
CID 82846046
N-(2,2-dimethylpropyl)-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82847734
N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide
CID 82854182
3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387697
3-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 112547861
N-(2,2-dimethylpropyl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62153273
N-ethyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854112
4-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387236

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide (CID 82847270) is N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide is CNc1cc(S(=O)(=O)N(C)CC(C)(C)O)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide?
The InChIKey is SYLUHINNBMDQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-12(2,16)8-14(4)21(19,20)9-5-6-11(15(17)18)10(7-9)13-3/h5-7,13,16H,8H2,1-4H3.
What are the key properties of N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide?
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-4-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)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82847270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).