[2,2-dimethyl-3-[(3-nitroquinolin-4-yl)amino]propyl] 4-methylbenzenesulfonate

C21H23N3O5S — CID 86628406

IUPAC[2,2-dimethyl-3-[(3-nitroquinolin-4-yl)amino]propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(C)CNc2c([N+](=O)[O-])cnc3ccccc23)cc1
InChIInChI=1S/C21H23N3O5S/c1-15-8-10-16(11-9-15)30(27,28)29-14-21(2,3)13-23-20-17-6-4-5-7-18(17)22-12-19(20)24(25)26/h4-12H,13-14H2,1-3H3,(H,22,23)
InChIKeyKYHJWVBQNZIPJM-UHFFFAOYSA-N
MW429.50 g/mol
LogP4.30
Rot. Bonds8

About [2,2-dimethyl-3-[(3-nitroquinolin-4-yl)amino]propyl] 4-methylbenzenesulfonate

[2,2-dimethyl-3-[(3-nitroquinolin-4-yl)amino]propyl] 4-methylbenzenesulfonate (PubChem CID 86628406) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is [2,2-dimethyl-3-[(3-nitroquinolin-4-yl)amino]propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,2-dimethyl-3-[(3-nitroquinolin-4-yl)amino]propyl] 4-methylbenzenesulfonate
PubChem CID86628406
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name[2,2-dimethyl-3-[(3-nitroquinolin-4-yl)amino]propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(C)CNc2c([N+](=O)[O-])cnc3ccccc23)cc1
InChIInChI=1S/C21H23N3O5S/c1-15-8-10-16(11-9-15)30(27,28)29-14-21(2,3)13-23-20-17-6-4-5-7-18(17)22-12-19(20)24(25)26/h4-12H,13-14H2,1-3H3,(H,22,23)
InChIKeyKYHJWVBQNZIPJM-UHFFFAOYSA-N
XLogP4.30
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-nitro-N-(quinolin-8-yl)benzenesulfonamide
CID 4453505
8-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline
CID 2901100
4-methyl-2-nitro-N-quinolin-8-ylbenzenesulfonamide
CID 973504
4-Methyl-N-3-quinolinylbenzenesulfonamide
CID 588682
4-methyl-N-(5-nitroquinolin-6-yl)benzenesulfonamide
CID 268985
4-methyl-N-[2-[(quinolin-3-ylamino)methyl]phenyl]benzenesulfonamide
CID 1829851
N-(3-(4-Methylpiperazin-1-yl)quinolin-5-yl)-3-nitrobenzenesulfonamide
CID 50997273
N-ethyl-N-[2-[(5-nitro-8-quinolinyl)amino]ethyl]benzenesulfonamide
CID 2920050
2-nitro-N-(quinolin-3-yl)benzene-1-sulfonamide
CID 145957061
Benzenesulfonamide, 4-nitro-N-(3-quinolyl)-
CID 575793
4-(2-Methylphenylamino)-3-nitroquinoline
CID 15025706
4-propyl-N-quinolin-3-ylbenzenesulfonamide
CID 3860861

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-[(3-nitroquinolin-4-yl)amino]propyl] 4-methylbenzenesulfonate?
The IUPAC name of [2,2-dimethyl-3-[(3-nitroquinolin-4-yl)amino]propyl] 4-methylbenzenesulfonate (CID 86628406) is [2,2-dimethyl-3-[(3-nitroquinolin-4-yl)amino]propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,2-dimethyl-3-[(3-nitroquinolin-4-yl)amino]propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,2-dimethyl-3-[(3-nitroquinolin-4-yl)amino]propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(C)(C)CNc2c([N+](=O)[O-])cnc3ccccc23)cc1.
What is the InChIKey of [2,2-dimethyl-3-[(3-nitroquinolin-4-yl)amino]propyl] 4-methylbenzenesulfonate?
The InChIKey is KYHJWVBQNZIPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-15-8-10-16(11-9-15)30(27,28)29-14-21(2,3)13-23-20-17-6-4-5-7-18(17)22-12-19(20)24(25)26/h4-12H,13-14H2,1-3H3,(H,22,23).
What are the key properties of [2,2-dimethyl-3-[(3-nitroquinolin-4-yl)amino]propyl] 4-methylbenzenesulfonate?
[2,2-dimethyl-3-[(3-nitroquinolin-4-yl)amino]propyl] 4-methylbenzenesulfonate has a molecular weight of 429.50 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-[(3-nitroquinolin-4-yl)amino]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 86628406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).