N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide

C15H18N4O6S — CID 19551831

IUPACN-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1cc(S(=O)(=O)CC)ccc1O)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C15H18N4O6S/c1-3-13(18-9-10(8-16-18)19(22)23)15(21)17-12-7-11(5-6-14(12)20)26(24,25)4-2/h5-9,13,20H,3-4H2,1-2H3,(H,17,21)
InChIKeyXBMOBOOSCXVXEE-UHFFFAOYSA-N
MW382.40 g/mol
LogP1.88
Rot. Bonds7

About N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide

N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide (PubChem CID 19551831) has the molecular formula C15H18N4O6S and a molecular weight of 382.40 g/mol. Its IUPAC name is N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide
PubChem CID19551831
Molecular FormulaC15H18N4O6S
Molecular Weight382.40 g/mol
Exact Mass382.09
IUPAC NameN-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1cc(S(=O)(=O)CC)ccc1O)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C15H18N4O6S/c1-3-13(18-9-10(8-16-18)19(22)23)15(21)17-12-7-11(5-6-14(12)20)26(24,25)4-2/h5-9,13,20H,3-4H2,1-2H3,(H,17,21)
InChIKeyXBMOBOOSCXVXEE-UHFFFAOYSA-N
XLogP1.88
TPSA144.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide
CID 19551533
(2R)-2-(4-nitropyrazol-1-yl)butanoic acid
CID 7017284
N-[4-(difluoromethoxy)-2-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551707
N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551708
methyl 1-ethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazole-3-carboxylate
CID 19551776
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551552
2-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)butanamide
CID 19393588
N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478569
2-(4-nitropyrazol-1-yl)butanamide
CID 62901815
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551695
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522376
N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551662

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide (CID 19551831) is N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide is CCC(C(=O)Nc1cc(S(=O)(=O)CC)ccc1O)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide?
The InChIKey is XBMOBOOSCXVXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O6S/c1-3-13(18-9-10(8-16-18)19(22)23)15(21)17-12-7-11(5-6-14(12)20)26(24,25)4-2/h5-9,13,20H,3-4H2,1-2H3,(H,17,21).
What are the key properties of N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide?
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide has a molecular weight of 382.40 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 19551831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).