5-amino-N-[4-(dimethylamino)butan-2-yl]-2-nitrobenzenesulfonamide

C12H20N4O4S — CID 62152733

IUPAC5-amino-N-[4-(dimethylamino)butan-2-yl]-2-nitrobenzenesulfonamide
SMILESCC(CCN(C)C)NS(=O)(=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4S/c1-9(6-7-15(2)3)14-21(19,20)12-8-10(13)4-5-11(12)16(17)18/h4-5,8-9,14H,6-7,13H2,1-3H3
InChIKeyWABSCLQWZUPBQU-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.80
Rot. Bonds7

About 5-amino-N-[4-(dimethylamino)butan-2-yl]-2-nitrobenzenesulfonamide

5-amino-N-[4-(dimethylamino)butan-2-yl]-2-nitrobenzenesulfonamide (PubChem CID 62152733) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 5-amino-N-[4-(dimethylamino)butan-2-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-[4-(dimethylamino)butan-2-yl]-2-nitrobenzenesulfonamide
PubChem CID62152733
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC Name5-amino-N-[4-(dimethylamino)butan-2-yl]-2-nitrobenzenesulfonamide
SMILESCC(CCN(C)C)NS(=O)(=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4S/c1-9(6-7-15(2)3)14-21(19,20)12-8-10(13)4-5-11(12)16(17)18/h4-5,8-9,14H,6-7,13H2,1-3H3
InChIKeyWABSCLQWZUPBQU-UHFFFAOYSA-N
XLogP0.80
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

5-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 63004393
5-amino-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
CID 62158794
5-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-nitrobenzenesulfonamide
CID 62978388
4-amino-N-(3-methylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 62145119
4-amino-N-[1-(dimethylamino)propan-2-yl]-2-methyl-5-nitrobenzenesulfonamide
CID 82940774
5-bromo-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 115638852
5-amino-N-[4-(dimethylamino)butan-2-yl]-1H-pyrazole-4-sulfonamide
CID 54963921
2-bromo-N-[(2R)-4-(dimethylamino)butan-2-yl]benzenesulfonamide
CID 94227411
5-amino-2-methyl-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 43576401
4-amino-N-hexan-3-yl-2-nitrobenzenesulfonamide
CID 62145819
3-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-4-fluorobenzenesulfonamide
CID 63289077
4-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-2-methoxybenzenesulfonamide
CID 106054924

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[4-(dimethylamino)butan-2-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of 5-amino-N-[4-(dimethylamino)butan-2-yl]-2-nitrobenzenesulfonamide (CID 62152733) is 5-amino-N-[4-(dimethylamino)butan-2-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 5-amino-N-[4-(dimethylamino)butan-2-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 5-amino-N-[4-(dimethylamino)butan-2-yl]-2-nitrobenzenesulfonamide is CC(CCN(C)C)NS(=O)(=O)c1cc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 5-amino-N-[4-(dimethylamino)butan-2-yl]-2-nitrobenzenesulfonamide?
The InChIKey is WABSCLQWZUPBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-9(6-7-15(2)3)14-21(19,20)12-8-10(13)4-5-11(12)16(17)18/h4-5,8-9,14H,6-7,13H2,1-3H3.
What are the key properties of 5-amino-N-[4-(dimethylamino)butan-2-yl]-2-nitrobenzenesulfonamide?
5-amino-N-[4-(dimethylamino)butan-2-yl]-2-nitrobenzenesulfonamide has a molecular weight of 316.38 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[4-(dimethylamino)butan-2-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 62152733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).