1-[4-(dimethylsulfamoylamino)butyl]-4-nitrobenzene

C12H19N3O4S — CID 56794321

IUPAC1-[4-(dimethylsulfamoylamino)butyl]-4-nitrobenzene
SMILESCN(C)S(=O)(=O)NCCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H19N3O4S/c1-14(2)20(18,19)13-10-4-3-5-11-6-8-12(9-7-11)15(16)17/h6-9,13H,3-5,10H2,1-2H3
InChIKeyRWAAZRZCSGIVPS-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.31
Rot. Bonds8

About 1-[4-(dimethylsulfamoylamino)butyl]-4-nitrobenzene

1-[4-(dimethylsulfamoylamino)butyl]-4-nitrobenzene (PubChem CID 56794321) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-[4-(dimethylsulfamoylamino)butyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[4-(dimethylsulfamoylamino)butyl]-4-nitrobenzene
PubChem CID56794321
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name1-[4-(dimethylsulfamoylamino)butyl]-4-nitrobenzene
SMILESCN(C)S(=O)(=O)NCCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H19N3O4S/c1-14(2)20(18,19)13-10-4-3-5-11-6-8-12(9-7-11)15(16)17/h6-9,13H,3-5,10H2,1-2H3
InChIKeyRWAAZRZCSGIVPS-UHFFFAOYSA-N
XLogP1.31
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1,1-dimethyl-2-[3-(4-nitrophenyl)propyl]hydrazine
CID 67655342
N-[4-(4-nitrophenyl)butyl]pentan-1-amine;hydrochloride
CID 173432321
3-[4-(dimethylsulfamoylamino)butyl]pyridine
CID 110661318
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
N-[2-[2-(4-nitrophenyl)ethylamino]ethyl]methanesulfonamide
CID 43545958
1-[2-(dimethylsulfamoylamino)ethyl]-4-hydroxybenzene
CID 61017659
N-[3-(4-nitrophenyl)propyl]acetamide
CID 58774168
5-methyl-N-[4-(4-nitrophenyl)butyl]pyrimidin-2-amine
CID 133418155
6-(4-nitrophenyl)hexane-1-thiol
CID 10586091
4-(4-nitrophenyl)butylazanium bromide
CID 163585899
1-(2-ethylsulfonylethyl)-4-nitrobenzene
CID 147385511
2-methyl-N-[3-(4-nitrophenyl)propyl]propan-1-amine
CID 62549184

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylsulfamoylamino)butyl]-4-nitrobenzene?
The IUPAC name of 1-[4-(dimethylsulfamoylamino)butyl]-4-nitrobenzene (CID 56794321) is 1-[4-(dimethylsulfamoylamino)butyl]-4-nitrobenzene.
What is the SMILES notation for 1-[4-(dimethylsulfamoylamino)butyl]-4-nitrobenzene?
The canonical SMILES for 1-[4-(dimethylsulfamoylamino)butyl]-4-nitrobenzene is CN(C)S(=O)(=O)NCCCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-(dimethylsulfamoylamino)butyl]-4-nitrobenzene?
The InChIKey is RWAAZRZCSGIVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-14(2)20(18,19)13-10-4-3-5-11-6-8-12(9-7-11)15(16)17/h6-9,13H,3-5,10H2,1-2H3.
What are the key properties of 1-[4-(dimethylsulfamoylamino)butyl]-4-nitrobenzene?
1-[4-(dimethylsulfamoylamino)butyl]-4-nitrobenzene has a molecular weight of 301.37 g/mol, XLogP of 1.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylsulfamoylamino)butyl]-4-nitrobenzene is sourced from PubChem (CID 56794321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).