4-chloro-N-[2,2-dimethyl-3-[(5-nitroquinolin-8-yl)amino]propyl]benzenesulfonamide

C20H21ClN4O4S — CID 2894637

IUPAC4-chloro-N-[2,2-dimethyl-3-[(5-nitroquinolin-8-yl)amino]propyl]benzenesulfonamide
SMILESCC(C)(CNc1ccc([N+](=O)[O-])c2cccnc12)CNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN4O4S/c1-20(2,13-24-30(28,29)15-7-5-14(21)6-8-15)12-23-17-9-10-18(25(26)27)16-4-3-11-22-19(16)17/h3-11,23-24H,12-13H2,1-2H3
InChIKeyNYBVAUDRPSHDCS-UHFFFAOYSA-N
MW448.93 g/mol
LogP4.21
Rot. Bonds8

About 4-chloro-N-[2,2-dimethyl-3-[(5-nitroquinolin-8-yl)amino]propyl]benzenesulfonamide

4-chloro-N-[2,2-dimethyl-3-[(5-nitroquinolin-8-yl)amino]propyl]benzenesulfonamide (PubChem CID 2894637) has the molecular formula C20H21ClN4O4S and a molecular weight of 448.93 g/mol. Its IUPAC name is 4-chloro-N-[2,2-dimethyl-3-[(5-nitroquinolin-8-yl)amino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2,2-dimethyl-3-[(5-nitroquinolin-8-yl)amino]propyl]benzenesulfonamide
PubChem CID2894637
Molecular FormulaC20H21ClN4O4S
Molecular Weight448.93 g/mol
Exact Mass448.10
IUPAC Name4-chloro-N-[2,2-dimethyl-3-[(5-nitroquinolin-8-yl)amino]propyl]benzenesulfonamide
SMILESCC(C)(CNc1ccc([N+](=O)[O-])c2cccnc12)CNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN4O4S/c1-20(2,13-24-30(28,29)15-7-5-14(21)6-8-15)12-23-17-9-10-18(25(26)27)16-4-3-11-22-19(16)17/h3-11,23-24H,12-13H2,1-2H3
InChIKeyNYBVAUDRPSHDCS-UHFFFAOYSA-N
XLogP4.21
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-chloro-N-[2,2-dimethyl-3-[(5-nitroquinolin-8-yl)amino]propyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2,2-dimethyl-3-[(5-nitroquinolin-8-yl)amino]propyl]benzenesulfonamide (CID 2894637) is 4-chloro-N-[2,2-dimethyl-3-[(5-nitroquinolin-8-yl)amino]propyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2,2-dimethyl-3-[(5-nitroquinolin-8-yl)amino]propyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2,2-dimethyl-3-[(5-nitroquinolin-8-yl)amino]propyl]benzenesulfonamide is CC(C)(CNc1ccc([N+](=O)[O-])c2cccnc12)CNS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2,2-dimethyl-3-[(5-nitroquinolin-8-yl)amino]propyl]benzenesulfonamide?
The InChIKey is NYBVAUDRPSHDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4S/c1-20(2,13-24-30(28,29)15-7-5-14(21)6-8-15)12-23-17-9-10-18(25(26)27)16-4-3-11-22-19(16)17/h3-11,23-24H,12-13H2,1-2H3.
What are the key properties of 4-chloro-N-[2,2-dimethyl-3-[(5-nitroquinolin-8-yl)amino]propyl]benzenesulfonamide?
4-chloro-N-[2,2-dimethyl-3-[(5-nitroquinolin-8-yl)amino]propyl]benzenesulfonamide has a molecular weight of 448.93 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2,2-dimethyl-3-[(5-nitroquinolin-8-yl)amino]propyl]benzenesulfonamide is sourced from PubChem (CID 2894637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).