4-[[(4-cyano-6-nitroquinolin-2-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide

C20H17N5O4S — CID 133317649

IUPAC4-[[(4-cyano-6-nitroquinolin-2-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide
SMILESN#Cc1cc(NCc2ccc(S(=O)(=O)NC3CC3)cc2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C20H17N5O4S/c21-11-14-9-20(23-19-8-5-16(25(26)27)10-18(14)19)22-12-13-1-6-17(7-2-13)30(28,29)24-15-3-4-15/h1-2,5-10,15,24H,3-4,12H2,(H,22,23)
InChIKeyIGHCXGICDQQOIE-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.07
Rot. Bonds7

About 4-[[(4-cyano-6-nitroquinolin-2-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide

4-[[(4-cyano-6-nitroquinolin-2-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide (PubChem CID 133317649) has the molecular formula C20H17N5O4S and a molecular weight of 423.45 g/mol. Its IUPAC name is 4-[[(4-cyano-6-nitroquinolin-2-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(4-cyano-6-nitroquinolin-2-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide
PubChem CID133317649
Molecular FormulaC20H17N5O4S
Molecular Weight423.45 g/mol
Exact Mass423.10
IUPAC Name4-[[(4-cyano-6-nitroquinolin-2-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide
SMILESN#Cc1cc(NCc2ccc(S(=O)(=O)NC3CC3)cc2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C20H17N5O4S/c21-11-14-9-20(23-19-8-5-16(25(26)27)10-18(14)19)22-12-13-1-6-17(7-2-13)30(28,29)24-15-3-4-15/h1-2,5-10,15,24H,3-4,12H2,(H,22,23)
InChIKeyIGHCXGICDQQOIE-UHFFFAOYSA-N
XLogP3.07
TPSA138.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.07
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyano-6-nitroquinolin-2-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide?
The IUPAC name of 4-[[(4-cyano-6-nitroquinolin-2-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide (CID 133317649) is 4-[[(4-cyano-6-nitroquinolin-2-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide.
What is the SMILES notation for 4-[[(4-cyano-6-nitroquinolin-2-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide?
The canonical SMILES for 4-[[(4-cyano-6-nitroquinolin-2-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide is N#Cc1cc(NCc2ccc(S(=O)(=O)NC3CC3)cc2)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 4-[[(4-cyano-6-nitroquinolin-2-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide?
The InChIKey is IGHCXGICDQQOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4S/c21-11-14-9-20(23-19-8-5-16(25(26)27)10-18(14)19)22-12-13-1-6-17(7-2-13)30(28,29)24-15-3-4-15/h1-2,5-10,15,24H,3-4,12H2,(H,22,23).
What are the key properties of 4-[[(4-cyano-6-nitroquinolin-2-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide?
4-[[(4-cyano-6-nitroquinolin-2-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide has a molecular weight of 423.45 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyano-6-nitroquinolin-2-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide is sourced from PubChem (CID 133317649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).