3-methyl-N-(3-nitrophenyl)-2-[(2-nitrophenyl)sulfonylamino]butanamide

C17H18N4O7S — CID 25046640

IUPAC3-methyl-N-(3-nitrophenyl)-2-[(2-nitrophenyl)sulfonylamino]butanamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N4O7S/c1-11(2)16(17(22)18-12-6-5-7-13(10-12)20(23)24)19-29(27,28)15-9-4-3-8-14(15)21(25)26/h3-11,16,19H,1-2H3,(H,18,22)
InChIKeyXBTHEHSAFYITQT-UHFFFAOYSA-N
MW422.42 g/mol
LogP2.44
Rot. Bonds8

About 3-methyl-N-(3-nitrophenyl)-2-[(2-nitrophenyl)sulfonylamino]butanamide

3-methyl-N-(3-nitrophenyl)-2-[(2-nitrophenyl)sulfonylamino]butanamide (PubChem CID 25046640) has the molecular formula C17H18N4O7S and a molecular weight of 422.42 g/mol. Its IUPAC name is 3-methyl-N-(3-nitrophenyl)-2-[(2-nitrophenyl)sulfonylamino]butanamide.

Molecular Properties

Compound Name3-methyl-N-(3-nitrophenyl)-2-[(2-nitrophenyl)sulfonylamino]butanamide
PubChem CID25046640
Molecular FormulaC17H18N4O7S
Molecular Weight422.42 g/mol
Exact Mass422.09
IUPAC Name3-methyl-N-(3-nitrophenyl)-2-[(2-nitrophenyl)sulfonylamino]butanamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N4O7S/c1-11(2)16(17(22)18-12-6-5-7-13(10-12)20(23)24)19-29(27,28)15-9-4-3-8-14(15)21(25)26/h3-11,16,19H,1-2H3,(H,18,22)
InChIKeyXBTHEHSAFYITQT-UHFFFAOYSA-N
XLogP2.44
TPSA161.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.44
H-Bond Donors ≤ 52
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

3-methyl-N-naphthalen-1-yl-2-[(2-nitrophenyl)sulfonylamino]butanamide
CID 2891907
(2R)-2-[(2-nitrophenyl)sulfonylamino]-N-phenylpropanamide
CID 95321208
2-[(2,5-dichlorophenyl)sulfonylamino]-N-(3-nitrophenyl)propanamide
CID 2969563
2-fluoro-N-[(2S)-3-methyl-1-[2-(2-nitrophenyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide
CID 55937443
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
(2S)-2-amino-3,3-dimethyl-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670754
2-nitro-N-[(2R,3R)-3-[(2-nitrophenyl)sulfonylamino]-4-oxohexan-2-yl]benzenesulfonamide
CID 177433554
methyl (2R)-3-methyl-2-[(3-nitrophenyl)sulfonylamino]butanoate
CID 10914072
2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)pentanamide
CID 78512638
(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)pentanamide
CID 9411090

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-nitrophenyl)-2-[(2-nitrophenyl)sulfonylamino]butanamide?
The IUPAC name of 3-methyl-N-(3-nitrophenyl)-2-[(2-nitrophenyl)sulfonylamino]butanamide (CID 25046640) is 3-methyl-N-(3-nitrophenyl)-2-[(2-nitrophenyl)sulfonylamino]butanamide.
What is the SMILES notation for 3-methyl-N-(3-nitrophenyl)-2-[(2-nitrophenyl)sulfonylamino]butanamide?
The canonical SMILES for 3-methyl-N-(3-nitrophenyl)-2-[(2-nitrophenyl)sulfonylamino]butanamide is CC(C)C(NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-N-(3-nitrophenyl)-2-[(2-nitrophenyl)sulfonylamino]butanamide?
The InChIKey is XBTHEHSAFYITQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O7S/c1-11(2)16(17(22)18-12-6-5-7-13(10-12)20(23)24)19-29(27,28)15-9-4-3-8-14(15)21(25)26/h3-11,16,19H,1-2H3,(H,18,22).
What are the key properties of 3-methyl-N-(3-nitrophenyl)-2-[(2-nitrophenyl)sulfonylamino]butanamide?
3-methyl-N-(3-nitrophenyl)-2-[(2-nitrophenyl)sulfonylamino]butanamide has a molecular weight of 422.42 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-nitrophenyl)-2-[(2-nitrophenyl)sulfonylamino]butanamide is sourced from PubChem (CID 25046640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).