N-[2-(dimethylamino)propyl]-2-(methylamino)-5-nitrobenzenesulfonamide

C12H20N4O4S — CID 62158813

IUPACN-[2-(dimethylamino)propyl]-2-(methylamino)-5-nitrobenzenesulfonamide
SMILESCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(C)N(C)C
InChIInChI=1S/C12H20N4O4S/c1-9(15(3)4)8-14-21(19,20)12-7-10(16(17)18)5-6-11(12)13-2/h5-7,9,13-14H,8H2,1-4H3
InChIKeyOAJKBAPFDHFQJB-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.86
Rot. Bonds7

About N-[2-(dimethylamino)propyl]-2-(methylamino)-5-nitrobenzenesulfonamide

N-[2-(dimethylamino)propyl]-2-(methylamino)-5-nitrobenzenesulfonamide (PubChem CID 62158813) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-[2-(dimethylamino)propyl]-2-(methylamino)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)propyl]-2-(methylamino)-5-nitrobenzenesulfonamide
PubChem CID62158813
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC NameN-[2-(dimethylamino)propyl]-2-(methylamino)-5-nitrobenzenesulfonamide
SMILESCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(C)N(C)C
InChIInChI=1S/C12H20N4O4S/c1-9(15(3)4)8-14-21(19,20)12-7-10(16(17)18)5-6-11(12)13-2/h5-7,9,13-14H,8H2,1-4H3
InChIKeyOAJKBAPFDHFQJB-UHFFFAOYSA-N
XLogP0.86
TPSA104.58 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 ≤ 50.86
H-Bond Donors ≤ 52
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

N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62150039
2-hydrazinyl-N-(2-methylpropyl)-5-nitrobenzenesulfonamide
CID 43325298
N-(1-hydroxypropan-2-yl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 104554212
N-methyl-2-(methylamino)-5-nitro-N-pentan-3-ylbenzenesulfonamide
CID 62146287
N-hexan-2-yl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62199906
2-(methylamino)-5-nitro-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 63227659
N-butan-2-yl-N-ethyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62144145
2-ethyl-N-[2-(methylamino)propyl]-5-nitrobenzenesulfonamide
CID 120825235
N-(4-methoxybutyl)-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62158578
2-(methylamino)-5-nitro-N,N-dipropylbenzenesulfonamide
CID 62150589
N-(2,2-dimethylpropyl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62153273
2-(methylamino)-5-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 80584147

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)propyl]-2-(methylamino)-5-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)propyl]-2-(methylamino)-5-nitrobenzenesulfonamide (CID 62158813) is N-[2-(dimethylamino)propyl]-2-(methylamino)-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)propyl]-2-(methylamino)-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)propyl]-2-(methylamino)-5-nitrobenzenesulfonamide is CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(C)N(C)C.
What is the InChIKey of N-[2-(dimethylamino)propyl]-2-(methylamino)-5-nitrobenzenesulfonamide?
The InChIKey is OAJKBAPFDHFQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-9(15(3)4)8-14-21(19,20)12-7-10(16(17)18)5-6-11(12)13-2/h5-7,9,13-14H,8H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)propyl]-2-(methylamino)-5-nitrobenzenesulfonamide?
N-[2-(dimethylamino)propyl]-2-(methylamino)-5-nitrobenzenesulfonamide has a molecular weight of 316.38 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)propyl]-2-(methylamino)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 62158813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).