4-(2-aminobutyl)-N-methyl-3-nitrobenzenesulfonamide

C11H17N3O4S — CID 63197153

IUPAC4-(2-aminobutyl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCCC(N)Cc1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O4S/c1-3-9(12)6-8-4-5-10(19(17,18)13-2)7-11(8)14(15)16/h4-5,7,9,13H,3,6,12H2,1-2H3
InChIKeyXOCZSKVFWBEUON-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.78
Rot. Bonds6

About 4-(2-aminobutyl)-N-methyl-3-nitrobenzenesulfonamide

4-(2-aminobutyl)-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 63197153) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-(2-aminobutyl)-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(2-aminobutyl)-N-methyl-3-nitrobenzenesulfonamide
PubChem CID63197153
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name4-(2-aminobutyl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCCC(N)Cc1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O4S/c1-3-9(12)6-8-4-5-10(19(17,18)13-2)7-11(8)14(15)16/h4-5,7,9,13H,3,6,12H2,1-2H3
InChIKeyXOCZSKVFWBEUON-UHFFFAOYSA-N
XLogP0.78
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 63731169
4-(3-aminobutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 63197939
4-butan-2-yloxy-N-methyl-3-nitrobenzenesulfonamide
CID 70649088
1-(4-methylsulfonyl-2-nitrophenyl)propan-2-amine
CID 63196881
4-amino-N-(3-ethylpentan-2-yl)-3-nitrobenzenesulfonamide
CID 63837488
3,3-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)butan-2-amine
CID 63196547
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
4-[3,3-dimethyl-2-(methylamino)butyl]-3-nitrobenzenesulfonamide
CID 63198184
N-methyl-1-(4-methylsulfonyl-2-nitrophenyl)pentan-2-amine
CID 63199545
4-(3-hydroxybutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 63205723
1-(4-bromo-5-fluoro-2-nitrophenyl)butan-2-amine
CID 66111121
3-chloro-4-ethyl-N-methylbenzenesulfonamide
CID 149042706

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminobutyl)-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(2-aminobutyl)-N-methyl-3-nitrobenzenesulfonamide (CID 63197153) is 4-(2-aminobutyl)-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(2-aminobutyl)-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(2-aminobutyl)-N-methyl-3-nitrobenzenesulfonamide is CCC(N)Cc1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-aminobutyl)-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is XOCZSKVFWBEUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-3-9(12)6-8-4-5-10(19(17,18)13-2)7-11(8)14(15)16/h4-5,7,9,13H,3,6,12H2,1-2H3.
What are the key properties of 4-(2-aminobutyl)-N-methyl-3-nitrobenzenesulfonamide?
4-(2-aminobutyl)-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 287.34 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminobutyl)-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 63197153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).