N-(2-hydroxyethyl)-2,3-dimethyl-5-nitro-N-propan-2-ylbenzenesulfonamide

C13H20N2O5S — CID 43574648

IUPACN-(2-hydroxyethyl)-2,3-dimethyl-5-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N(CCO)C(C)C)c1C
InChIInChI=1S/C13H20N2O5S/c1-9(2)14(5-6-16)21(19,20)13-8-12(15(17)18)7-10(3)11(13)4/h7-9,16H,5-6H2,1-4H3
InChIKeyRQIDGLNETAPNCX-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.60
Rot. Bonds6

About N-(2-hydroxyethyl)-2,3-dimethyl-5-nitro-N-propan-2-ylbenzenesulfonamide

N-(2-hydroxyethyl)-2,3-dimethyl-5-nitro-N-propan-2-ylbenzenesulfonamide (PubChem CID 43574648) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-2,3-dimethyl-5-nitro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-2,3-dimethyl-5-nitro-N-propan-2-ylbenzenesulfonamide
PubChem CID43574648
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC NameN-(2-hydroxyethyl)-2,3-dimethyl-5-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N(CCO)C(C)C)c1C
InChIInChI=1S/C13H20N2O5S/c1-9(2)14(5-6-16)21(19,20)13-8-12(15(17)18)7-10(3)11(13)4/h7-9,16H,5-6H2,1-4H3
InChIKeyRQIDGLNETAPNCX-UHFFFAOYSA-N
XLogP1.60
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.60
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

N-(4-hydroxybutan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 115477818
N-(3-amino-4-methylpentyl)-N,2,3-trimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119992357
3-amino-5-chloro-N-(2-hydroxyethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 114378967
N,2,3-trimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide
CID 42947469
5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid
CID 43578675
methyl 4-[(2,3-dimethyl-5-nitrophenyl)sulfonyl-methylamino]butanoate
CID 39666496
N-(2-hydroxyethyl)-3-(methylamino)-4-nitro-N-propan-2-ylbenzenesulfonamide
CID 82846046
3-amino-4-fluoro-N-(2-hydroxyethyl)-2,6-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 107325659
N,2,3-trimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 46633654
3-fluoro-5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 43578715
N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 17410019
N,2,3-trimethyl-5-nitrobenzenesulfonamide
CID 26527022

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-2,3-dimethyl-5-nitro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-(2-hydroxyethyl)-2,3-dimethyl-5-nitro-N-propan-2-ylbenzenesulfonamide (CID 43574648) is N-(2-hydroxyethyl)-2,3-dimethyl-5-nitro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxyethyl)-2,3-dimethyl-5-nitro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-(2-hydroxyethyl)-2,3-dimethyl-5-nitro-N-propan-2-ylbenzenesulfonamide is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N(CCO)C(C)C)c1C.
What is the InChIKey of N-(2-hydroxyethyl)-2,3-dimethyl-5-nitro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is RQIDGLNETAPNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-9(2)14(5-6-16)21(19,20)13-8-12(15(17)18)7-10(3)11(13)4/h7-9,16H,5-6H2,1-4H3.
What are the key properties of N-(2-hydroxyethyl)-2,3-dimethyl-5-nitro-N-propan-2-ylbenzenesulfonamide?
N-(2-hydroxyethyl)-2,3-dimethyl-5-nitro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 316.38 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-2,3-dimethyl-5-nitro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 43574648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).