2-(benzenesulfonamido)-3-methyl-N-[(3-nitrophenyl)methylideneamino]butanamide

C18H20N4O5S — CID 5196252

IUPAC2-(benzenesulfonamido)-3-methyl-N-[(3-nitrophenyl)methylideneamino]butanamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)NN=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H20N4O5S/c1-13(2)17(21-28(26,27)16-9-4-3-5-10-16)18(23)20-19-12-14-7-6-8-15(11-14)22(24)25/h3-13,17,21H,1-2H3,(H,20,23)
InChIKeyWFPWPQYYOSQWQV-UHFFFAOYSA-N
MW404.45 g/mol
LogP2.05
Rot. Bonds8

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

2-(benzenesulfonamido)-3-methyl-N-[(3-nitrophenyl)methylideneamino]butanamide (PubChem CID 5196252) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-3-methyl-N-[(3-nitrophenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name2-(benzenesulfonamido)-3-methyl-N-[(3-nitrophenyl)methylideneamino]butanamide
PubChem CID5196252
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name2-(benzenesulfonamido)-3-methyl-N-[(3-nitrophenyl)methylideneamino]butanamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)NN=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H20N4O5S/c1-13(2)17(21-28(26,27)16-9-4-3-5-10-16)18(23)20-19-12-14-7-6-8-15(11-14)22(24)25/h3-13,17,21H,1-2H3,(H,20,23)
InChIKeyWFPWPQYYOSQWQV-UHFFFAOYSA-N
XLogP2.05
TPSA130.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2-[(4-methylphenyl)sulfonylamino]-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenylpropanamide
CID 171981612
4-chloro-N-[3-methyl-1-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 4683808
(2R)-2-hydroxy-N-[(3-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 129441465
(2R)-2-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 7317170
2-methoxy-N-[(3-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 3910742
(2S)-2-(2,6-dimethylanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide
CID 5410900
methyl (2R)-3-methyl-2-[(3-nitrophenyl)sulfonylamino]butanoate
CID 10914072
(2S)-2-(benzenesulfonamido)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-methylbutanamide
CID 7034036
N-[(4-hydroxyphenyl)methylideneamino]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 3699231
(2R)-2-(4-methylphenyl)sulfanyl-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide
CID 126123139
4-hydroxy-N-[(3-nitrophenyl)methylideneamino]pentanamide
CID 2832941
2-(dibenzylamino)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 73385252

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-3-methyl-N-[(3-nitrophenyl)methylideneamino]butanamide?
The IUPAC name of 2-(benzenesulfonamido)-3-methyl-N-[(3-nitrophenyl)methylideneamino]butanamide (CID 5196252) is 2-(benzenesulfonamido)-3-methyl-N-[(3-nitrophenyl)methylideneamino]butanamide.
What is the SMILES notation for 2-(benzenesulfonamido)-3-methyl-N-[(3-nitrophenyl)methylideneamino]butanamide?
The canonical SMILES for 2-(benzenesulfonamido)-3-methyl-N-[(3-nitrophenyl)methylideneamino]butanamide is CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)NN=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(benzenesulfonamido)-3-methyl-N-[(3-nitrophenyl)methylideneamino]butanamide?
The InChIKey is WFPWPQYYOSQWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-13(2)17(21-28(26,27)16-9-4-3-5-10-16)18(23)20-19-12-14-7-6-8-15(11-14)22(24)25/h3-13,17,21H,1-2H3,(H,20,23).
What are the key properties of 2-(benzenesulfonamido)-3-methyl-N-[(3-nitrophenyl)methylideneamino]butanamide?
2-(benzenesulfonamido)-3-methyl-N-[(3-nitrophenyl)methylideneamino]butanamide has a molecular weight of 404.45 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-3-methyl-N-[(3-nitrophenyl)methylideneamino]butanamide is sourced from PubChem (CID 5196252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).