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

C12H16N2O5S — CID 43577551

IUPACN-cyclopropyl-N-(2-hydroxyethyl)-2-methyl-3-nitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N(CCO)C1CC1
InChIInChI=1S/C12H16N2O5S/c1-9-11(14(16)17)3-2-4-12(9)20(18,19)13(7-8-15)10-5-6-10/h2-4,10,15H,5-8H2,1H3
InChIKeyVCVNDRFWMYSKAB-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.05
Rot. Bonds6

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

N-cyclopropyl-N-(2-hydroxyethyl)-2-methyl-3-nitrobenzenesulfonamide (PubChem CID 43577551) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is N-cyclopropyl-N-(2-hydroxyethyl)-2-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-N-(2-hydroxyethyl)-2-methyl-3-nitrobenzenesulfonamide
PubChem CID43577551
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC NameN-cyclopropyl-N-(2-hydroxyethyl)-2-methyl-3-nitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N(CCO)C1CC1
InChIInChI=1S/C12H16N2O5S/c1-9-11(14(16)17)3-2-4-12(9)20(18,19)13(7-8-15)10-5-6-10/h2-4,10,15H,5-8H2,1H3
InChIKeyVCVNDRFWMYSKAB-UHFFFAOYSA-N
XLogP1.05
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.05
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-methyl-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 119993938
2-[cyclopropyl-[(2-methyl-3-nitrophenyl)methyl]amino]ethanol
CID 60774493
2,3-dichloro-N-cyclopropyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 43577659
4-amino-N-cyclobutyl-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 102870273
N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzenesulfonamide
CID 112706312
N,2-dimethyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119965866
N-cyclopropyl-N-(2-hydroxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62151398
2-chloro-N-cyclopropyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 43577489
N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 43577535
3-[ethyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 61007014
[1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409335
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-(2-hydroxyethyl)-2-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-cyclopropyl-N-(2-hydroxyethyl)-2-methyl-3-nitrobenzenesulfonamide (CID 43577551) is N-cyclopropyl-N-(2-hydroxyethyl)-2-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-N-(2-hydroxyethyl)-2-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-cyclopropyl-N-(2-hydroxyethyl)-2-methyl-3-nitrobenzenesulfonamide is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N(CCO)C1CC1.
What is the InChIKey of N-cyclopropyl-N-(2-hydroxyethyl)-2-methyl-3-nitrobenzenesulfonamide?
The InChIKey is VCVNDRFWMYSKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-9-11(14(16)17)3-2-4-12(9)20(18,19)13(7-8-15)10-5-6-10/h2-4,10,15H,5-8H2,1H3.
What are the key properties of N-cyclopropyl-N-(2-hydroxyethyl)-2-methyl-3-nitrobenzenesulfonamide?
N-cyclopropyl-N-(2-hydroxyethyl)-2-methyl-3-nitrobenzenesulfonamide has a molecular weight of 300.34 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-(2-hydroxyethyl)-2-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 43577551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).