4-(dipropylamino)-3,5-dinitro-N-pyridin-2-ylbenzenesulfonamide

C17H21N5O6S — CID 11212394

IUPAC4-(dipropylamino)-3,5-dinitro-N-pyridin-2-ylbenzenesulfonamide
SMILESCCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O6S/c1-3-9-20(10-4-2)17-14(21(23)24)11-13(12-15(17)22(25)26)29(27,28)19-16-7-5-6-8-18-16/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,18,19)
InChIKeySAAXFWVPGNDHGC-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.33
Rot. Bonds10

About 4-(dipropylamino)-3,5-dinitro-N-pyridin-2-ylbenzenesulfonamide

4-(dipropylamino)-3,5-dinitro-N-pyridin-2-ylbenzenesulfonamide (PubChem CID 11212394) has the molecular formula C17H21N5O6S and a molecular weight of 423.45 g/mol. Its IUPAC name is 4-(dipropylamino)-3,5-dinitro-N-pyridin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(dipropylamino)-3,5-dinitro-N-pyridin-2-ylbenzenesulfonamide
PubChem CID11212394
Molecular FormulaC17H21N5O6S
Molecular Weight423.45 g/mol
Exact Mass423.12
IUPAC Name4-(dipropylamino)-3,5-dinitro-N-pyridin-2-ylbenzenesulfonamide
SMILESCCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O6S/c1-3-9-20(10-4-2)17-14(21(23)24)11-13(12-15(17)22(25)26)29(27,28)19-16-7-5-6-8-18-16/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,18,19)
InChIKeySAAXFWVPGNDHGC-UHFFFAOYSA-N
XLogP3.33
TPSA148.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 4-(dipropylamino)-3,5-dinitro-N-pyridin-2-ylbenzenesulfonamide?
The IUPAC name of 4-(dipropylamino)-3,5-dinitro-N-pyridin-2-ylbenzenesulfonamide (CID 11212394) is 4-(dipropylamino)-3,5-dinitro-N-pyridin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-(dipropylamino)-3,5-dinitro-N-pyridin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-(dipropylamino)-3,5-dinitro-N-pyridin-2-ylbenzenesulfonamide is CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccccn2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(dipropylamino)-3,5-dinitro-N-pyridin-2-ylbenzenesulfonamide?
The InChIKey is SAAXFWVPGNDHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O6S/c1-3-9-20(10-4-2)17-14(21(23)24)11-13(12-15(17)22(25)26)29(27,28)19-16-7-5-6-8-18-16/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,18,19).
What are the key properties of 4-(dipropylamino)-3,5-dinitro-N-pyridin-2-ylbenzenesulfonamide?
4-(dipropylamino)-3,5-dinitro-N-pyridin-2-ylbenzenesulfonamide has a molecular weight of 423.45 g/mol, XLogP of 3.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dipropylamino)-3,5-dinitro-N-pyridin-2-ylbenzenesulfonamide is sourced from PubChem (CID 11212394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).