4-amino-N-[1-(dimethylamino)propan-2-yl]-2-methyl-5-nitrobenzenesulfonamide

C12H20N4O4S — CID 82940774

IUPAC4-amino-N-[1-(dimethylamino)propan-2-yl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1cc(N)c([N+](=O)[O-])cc1S(=O)(=O)NC(C)CN(C)C
InChIInChI=1S/C12H20N4O4S/c1-8-5-10(13)11(16(17)18)6-12(8)21(19,20)14-9(2)7-15(3)4/h5-6,9,14H,7,13H2,1-4H3
InChIKeyDFMXPSSGNWYHFW-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.71
Rot. Bonds6

About 4-amino-N-[1-(dimethylamino)propan-2-yl]-2-methyl-5-nitrobenzenesulfonamide

4-amino-N-[1-(dimethylamino)propan-2-yl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 82940774) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-amino-N-[1-(dimethylamino)propan-2-yl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[1-(dimethylamino)propan-2-yl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID82940774
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC Name4-amino-N-[1-(dimethylamino)propan-2-yl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1cc(N)c([N+](=O)[O-])cc1S(=O)(=O)NC(C)CN(C)C
InChIInChI=1S/C12H20N4O4S/c1-8-5-10(13)11(16(17)18)6-12(8)21(19,20)14-9(2)7-15(3)4/h5-6,9,14H,7,13H2,1-4H3
InChIKeyDFMXPSSGNWYHFW-UHFFFAOYSA-N
XLogP0.71
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.71
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-4-bromo-N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide
CID 114626035
N-[1-(dimethylamino)propan-2-yl]-2-hydrazinyl-5-nitrobenzenesulfonamide
CID 82939806
N-[(2R)-1-aminopropan-2-yl]-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 104873357
3-amino-5-chloro-N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide
CID 114380051
4-amino-N-(2-methoxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 104765425
5-amino-N-[4-(dimethylamino)butan-2-yl]-2-nitrobenzenesulfonamide
CID 62152733
N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide
CID 82949892
4-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042974
N-[1-(dimethylamino)propan-2-yl]-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106074318
4-amino-N-(3-ethylpentan-2-yl)-3-nitrobenzenesulfonamide
CID 63837488
5-amino-2-bromo-N-[1-(dimethylamino)propan-2-yl]-4-fluorobenzenesulfonamide
CID 82945297
1-N,1-N-dimethyl-2-N-(4-methyl-3-nitrophenyl)propane-1,2-diamine
CID 82937547

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(dimethylamino)propan-2-yl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 4-amino-N-[1-(dimethylamino)propan-2-yl]-2-methyl-5-nitrobenzenesulfonamide (CID 82940774) is 4-amino-N-[1-(dimethylamino)propan-2-yl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-[1-(dimethylamino)propan-2-yl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 4-amino-N-[1-(dimethylamino)propan-2-yl]-2-methyl-5-nitrobenzenesulfonamide is Cc1cc(N)c([N+](=O)[O-])cc1S(=O)(=O)NC(C)CN(C)C.
What is the InChIKey of 4-amino-N-[1-(dimethylamino)propan-2-yl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is DFMXPSSGNWYHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-8-5-10(13)11(16(17)18)6-12(8)21(19,20)14-9(2)7-15(3)4/h5-6,9,14H,7,13H2,1-4H3.
What are the key properties of 4-amino-N-[1-(dimethylamino)propan-2-yl]-2-methyl-5-nitrobenzenesulfonamide?
4-amino-N-[1-(dimethylamino)propan-2-yl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 316.38 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(dimethylamino)propan-2-yl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 82940774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).