N,N-dimethyl-2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanesulfonamide

C11H21N5O4S — CID 106338856

IUPACN,N-dimethyl-2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanesulfonamide
SMILESCC(C)c1nn(C)c(NCCS(=O)(=O)N(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C11H21N5O4S/c1-8(2)9-10(16(17)18)11(15(5)13-9)12-6-7-21(19,20)14(3)4/h8,12H,6-7H2,1-5H3
InChIKeySOASPWXKJSZSDN-UHFFFAOYSA-N
MW319.39 g/mol
LogP0.75
Rot. Bonds7

About N,N-dimethyl-2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanesulfonamide

N,N-dimethyl-2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanesulfonamide (PubChem CID 106338856) has the molecular formula C11H21N5O4S and a molecular weight of 319.39 g/mol. Its IUPAC name is N,N-dimethyl-2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanesulfonamide
PubChem CID106338856
Molecular FormulaC11H21N5O4S
Molecular Weight319.39 g/mol
Exact Mass319.13
IUPAC NameN,N-dimethyl-2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanesulfonamide
SMILESCC(C)c1nn(C)c(NCCS(=O)(=O)N(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C11H21N5O4S/c1-8(2)9-10(16(17)18)11(15(5)13-9)12-6-7-21(19,20)14(3)4/h8,12H,6-7H2,1-5H3
InChIKeySOASPWXKJSZSDN-UHFFFAOYSA-N
XLogP0.75
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N,N-dimethylethanesulfonamide
CID 106339133
3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]propanamide
CID 66018957
1-methyl-4-nitro-3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-5-amine
CID 106431021
3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-N-propylpropanamide
CID 66018195
N-(2-cyclopentyloxyethyl)-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66017620
1-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 103007603
1-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 80685370
N-butan-2-yl-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66019141
1-methyl-N-[(1-methylcyclopentyl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66017426
N-[(4-aminophenyl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 116650507
1-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 82873141
1-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66019173

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanesulfonamide?
The IUPAC name of N,N-dimethyl-2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanesulfonamide (CID 106338856) is N,N-dimethyl-2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanesulfonamide.
What is the SMILES notation for N,N-dimethyl-2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanesulfonamide?
The canonical SMILES for N,N-dimethyl-2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanesulfonamide is CC(C)c1nn(C)c(NCCS(=O)(=O)N(C)C)c1[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanesulfonamide?
The InChIKey is SOASPWXKJSZSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O4S/c1-8(2)9-10(16(17)18)11(15(5)13-9)12-6-7-21(19,20)14(3)4/h8,12H,6-7H2,1-5H3.
What are the key properties of N,N-dimethyl-2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanesulfonamide?
N,N-dimethyl-2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanesulfonamide has a molecular weight of 319.39 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanesulfonamide is sourced from PubChem (CID 106338856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).