N-[3-(dimethylamino)propyl]-3-(methylamino)-4-nitrobenzenesulfonamide

C12H20N4O4S — CID 82846438

IUPACN-[3-(dimethylamino)propyl]-3-(methylamino)-4-nitrobenzenesulfonamide
SMILESCNc1cc(S(=O)(=O)NCCCN(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4S/c1-13-11-9-10(5-6-12(11)16(17)18)21(19,20)14-7-4-8-15(2)3/h5-6,9,13-14H,4,7-8H2,1-3H3
InChIKeyQHUDRGNNSMPVKT-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.87
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-3-(methylamino)-4-nitrobenzenesulfonamide

N-[3-(dimethylamino)propyl]-3-(methylamino)-4-nitrobenzenesulfonamide (PubChem CID 82846438) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-3-(methylamino)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-3-(methylamino)-4-nitrobenzenesulfonamide
PubChem CID82846438
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC NameN-[3-(dimethylamino)propyl]-3-(methylamino)-4-nitrobenzenesulfonamide
SMILESCNc1cc(S(=O)(=O)NCCCN(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4S/c1-13-11-9-10(5-6-12(11)16(17)18)21(19,20)14-7-4-8-15(2)3/h5-6,9,13-14H,4,7-8H2,1-3H3
InChIKeyQHUDRGNNSMPVKT-UHFFFAOYSA-N
XLogP0.87
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-ethyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854112
N-(2,2-dimethylpropyl)-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82847734
4-[(4-chlorophenyl)methylamino]-N-[3-(dimethylamino)propyl]-3-nitrobenzenesulfonamide
CID 11235673
N-[3-(dimethylamino)propyl]-5-hydrazinyl-2-nitrobenzenesulfonamide
CID 60989360
N-[3-(dimethylamino)propyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421814
N-[2-[ethyl(methyl)amino]ethyl]-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62640031
N-[2-(dimethylamino)ethyl]-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142198
4-(methylamino)-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 63002612
4-amino-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697
4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 63961223
N-[4-(dimethylamino)butyl]-3-(methylamino)-4-nitrobenzamide
CID 62682681
3-(methylamino)-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 82846661

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-3-(methylamino)-4-nitrobenzenesulfonamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-3-(methylamino)-4-nitrobenzenesulfonamide (CID 82846438) is N-[3-(dimethylamino)propyl]-3-(methylamino)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-3-(methylamino)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-3-(methylamino)-4-nitrobenzenesulfonamide is CNc1cc(S(=O)(=O)NCCCN(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of N-[3-(dimethylamino)propyl]-3-(methylamino)-4-nitrobenzenesulfonamide?
The InChIKey is QHUDRGNNSMPVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-13-11-9-10(5-6-12(11)16(17)18)21(19,20)14-7-4-8-15(2)3/h5-6,9,13-14H,4,7-8H2,1-3H3.
What are the key properties of N-[3-(dimethylamino)propyl]-3-(methylamino)-4-nitrobenzenesulfonamide?
N-[3-(dimethylamino)propyl]-3-(methylamino)-4-nitrobenzenesulfonamide has a molecular weight of 316.38 g/mol, XLogP of 0.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-3-(methylamino)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82846438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).