3-[2-nitro-3-(propylamino)anilino]propane-1-sulfonamide

C12H20N4O4S — CID 80793350

IUPAC3-[2-nitro-3-(propylamino)anilino]propane-1-sulfonamide
SMILESCCCNc1cccc(NCCCS(N)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4S/c1-2-7-14-10-5-3-6-11(12(10)16(17)18)15-8-4-9-21(13,19)20/h3,5-6,14-15H,2,4,7-9H2,1H3,(H2,13,19,20)
InChIKeyVQZROQXYQAZHKK-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.51
Rot. Bonds9

About 3-[2-nitro-3-(propylamino)anilino]propane-1-sulfonamide

3-[2-nitro-3-(propylamino)anilino]propane-1-sulfonamide (PubChem CID 80793350) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-[2-nitro-3-(propylamino)anilino]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[2-nitro-3-(propylamino)anilino]propane-1-sulfonamide
PubChem CID80793350
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC Name3-[2-nitro-3-(propylamino)anilino]propane-1-sulfonamide
SMILESCCCNc1cccc(NCCCS(N)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4S/c1-2-7-14-10-5-3-6-11(12(10)16(17)18)15-8-4-9-21(13,19)20/h3,5-6,14-15H,2,4,7-9H2,1H3,(H2,13,19,20)
InChIKeyVQZROQXYQAZHKK-UHFFFAOYSA-N
XLogP1.51
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.51
H-Bond Donors ≤ 53
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

2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80791907
2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide
CID 80788563
1-N-ethyl-3-N-(3-methylsulfonylpropyl)-2-nitrobenzene-1,3-diamine
CID 80812867
3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80802709
3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80827036
N-ethyl-2-[3-(ethylamino)-2-nitroanilino]ethanesulfonamide
CID 106343361
2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine
CID 104767134
2-[[2-nitro-3-(propylamino)phenyl]sulfonylamino]acetamide
CID 115993282
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
3-N,3-N-diethyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80767484
2-N,6-N-dibutyl-1,5-dinitronaphthalene-2,6-diamine
CID 25215086

Frequently Asked Questions

What is the IUPAC name of 3-[2-nitro-3-(propylamino)anilino]propane-1-sulfonamide?
The IUPAC name of 3-[2-nitro-3-(propylamino)anilino]propane-1-sulfonamide (CID 80793350) is 3-[2-nitro-3-(propylamino)anilino]propane-1-sulfonamide.
What is the SMILES notation for 3-[2-nitro-3-(propylamino)anilino]propane-1-sulfonamide?
The canonical SMILES for 3-[2-nitro-3-(propylamino)anilino]propane-1-sulfonamide is CCCNc1cccc(NCCCS(N)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of 3-[2-nitro-3-(propylamino)anilino]propane-1-sulfonamide?
The InChIKey is VQZROQXYQAZHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-2-7-14-10-5-3-6-11(12(10)16(17)18)15-8-4-9-21(13,19)20/h3,5-6,14-15H,2,4,7-9H2,1H3,(H2,13,19,20).
What are the key properties of 3-[2-nitro-3-(propylamino)anilino]propane-1-sulfonamide?
3-[2-nitro-3-(propylamino)anilino]propane-1-sulfonamide has a molecular weight of 316.38 g/mol, XLogP of 1.51, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-nitro-3-(propylamino)anilino]propane-1-sulfonamide is sourced from PubChem (CID 80793350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).