N-(2-hydroxyethyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide

C10H15N3O5S — CID 112675323

IUPACN-(2-hydroxyethyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
SMILESCNc1cccc(S(=O)(=O)N(C)CCO)c1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O5S/c1-11-8-4-3-5-9(10(8)13(15)16)19(17,18)12(2)6-7-14/h3-5,11,14H,6-7H2,1-2H3
InChIKeySWKRYLWOWZRWFX-UHFFFAOYSA-N
MW289.31 g/mol
LogP0.25
Rot. Bonds6

About N-(2-hydroxyethyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide

N-(2-hydroxyethyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide (PubChem CID 112675323) has the molecular formula C10H15N3O5S and a molecular weight of 289.31 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
PubChem CID112675323
Molecular FormulaC10H15N3O5S
Molecular Weight289.31 g/mol
Exact Mass289.07
IUPAC NameN-(2-hydroxyethyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
SMILESCNc1cccc(S(=O)(=O)N(C)CCO)c1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O5S/c1-11-8-4-3-5-9(10(8)13(15)16)19(17,18)12(2)6-7-14/h3-5,11,14H,6-7H2,1-2H3
InChIKeySWKRYLWOWZRWFX-UHFFFAOYSA-N
XLogP0.25
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 50.25
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,N-bis(2-hydroxyethyl)-3-(methylamino)-2-nitrobenzenesulfonamide
CID 115993466
N-ethyl-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
CID 112675307
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
CID 115993732
N-methyl-3-(methylamino)-2-nitro-N-pentan-2-ylbenzenesulfonamide
CID 115993430
N-butyl-3-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide
CID 115993200
3-fluoro-N-(5-hydroxypentyl)-N-methyl-2-nitrobenzenesulfonamide
CID 107199107
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
methyl 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]propanoate
CID 115589541
N-butyl-3-fluoro-N-methyl-2-nitrobenzenesulfonamide
CID 112686204
3-amino-N-(2-cyanoethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 112675251
N-(2-hydroxyethyl)-N-methyl-5-(methylamino)-4-nitrothiophene-2-sulfonamide
CID 80746275
N-(cyclopropylmethyl)-3-hydrazinyl-N-methyl-2-nitrobenzenesulfonamide
CID 115992755

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(2-hydroxyethyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide (CID 112675323) is N-(2-hydroxyethyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxyethyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-hydroxyethyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide is CNc1cccc(S(=O)(=O)N(C)CCO)c1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxyethyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide?
The InChIKey is SWKRYLWOWZRWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O5S/c1-11-8-4-3-5-9(10(8)13(15)16)19(17,18)12(2)6-7-14/h3-5,11,14H,6-7H2,1-2H3.
What are the key properties of N-(2-hydroxyethyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide?
N-(2-hydroxyethyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide has a molecular weight of 289.31 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 112675323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).