(3S)-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]butanamide

C13H20N4O5S — CID 95776924

IUPAC(3S)-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]butanamide
SMILESCC(C)NS(=O)(=O)c1ccc(N[C@@H](C)CC(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N4O5S/c1-8(2)16-23(21,22)10-4-5-11(12(7-10)17(19)20)15-9(3)6-13(14)18/h4-5,7-9,15-16H,6H2,1-3H3,(H2,14,18)/t9-/m0/s1
InChIKeyBJSGJRJVKCGXQB-VIFPVBQESA-N
MW344.39 g/mol
LogP0.96
Rot. Bonds8

About (3S)-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]butanamide

(3S)-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]butanamide (PubChem CID 95776924) has the molecular formula C13H20N4O5S and a molecular weight of 344.39 g/mol. Its IUPAC name is (3S)-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]butanamide.

Molecular Properties

Compound Name(3S)-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]butanamide
PubChem CID95776924
Molecular FormulaC13H20N4O5S
Molecular Weight344.39 g/mol
Exact Mass344.12
IUPAC Name(3S)-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]butanamide
SMILESCC(C)NS(=O)(=O)c1ccc(N[C@@H](C)CC(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N4O5S/c1-8(2)16-23(21,22)10-4-5-11(12(7-10)17(19)20)15-9(3)6-13(14)18/h4-5,7-9,15-16H,6H2,1-3H3,(H2,14,18)/t9-/m0/s1
InChIKeyBJSGJRJVKCGXQB-VIFPVBQESA-N
XLogP0.96
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 42909678
3-[2-nitro-4-(trifluoromethyl)anilino]butanamide
CID 115647573
N-butan-2-yl-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142187
4-[1-(2-methylphenyl)ethylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 42927795
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
4-[[(1S,2R)-1-(2,6-difluorophenyl)-1-hydroxybutan-2-yl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 95781832
methyl 3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]benzoate
CID 4854252
4-[(4-fluorophenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9311289
[2,2-dimethyl-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]propyl]-dimethylazanium
CID 9311645
(2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid
CID 120964478
3-(2-chloro-4-nitroanilino)butanamide
CID 115647560
4-[(4-methoxyphenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9282070

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]butanamide?
The IUPAC name of (3S)-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]butanamide (CID 95776924) is (3S)-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]butanamide.
What is the SMILES notation for (3S)-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]butanamide?
The canonical SMILES for (3S)-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]butanamide is CC(C)NS(=O)(=O)c1ccc(N[C@@H](C)CC(N)=O)c([N+](=O)[O-])c1.
What is the InChIKey of (3S)-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]butanamide?
The InChIKey is BJSGJRJVKCGXQB-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N4O5S/c1-8(2)16-23(21,22)10-4-5-11(12(7-10)17(19)20)15-9(3)6-13(14)18/h4-5,7-9,15-16H,6H2,1-3H3,(H2,14,18)/t9-/m0/s1.
What are the key properties of (3S)-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]butanamide?
(3S)-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]butanamide has a molecular weight of 344.39 g/mol, XLogP of 0.96, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]butanamide is sourced from PubChem (CID 95776924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).