4-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide

C20H14F3N5O4S2 — CID 23477069

IUPAC4-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1cc(Nc2ccc(S(=O)(=O)Nc3ncc([N+](=O)[O-])s3)cc2)c2ccc(C(F)(F)F)cc2n1
InChIInChI=1S/C20H14F3N5O4S2/c1-11-8-16(15-7-2-12(20(21,22)23)9-17(15)25-11)26-13-3-5-14(6-4-13)34(31,32)27-19-24-10-18(33-19)28(29)30/h2-10H,1H3,(H,24,27)(H,25,26)
InChIKeyPZQMWTHHLSRZEX-UHFFFAOYSA-N
MW509.49 g/mol
LogP5.47
Rot. Bonds6

About 4-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide

4-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 23477069) has the molecular formula C20H14F3N5O4S2 and a molecular weight of 509.49 g/mol. Its IUPAC name is 4-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID23477069
Molecular FormulaC20H14F3N5O4S2
Molecular Weight509.49 g/mol
Exact Mass509.04
IUPAC Name4-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1cc(Nc2ccc(S(=O)(=O)Nc3ncc([N+](=O)[O-])s3)cc2)c2ccc(C(F)(F)F)cc2n1
InChIInChI=1S/C20H14F3N5O4S2/c1-11-8-16(15-7-2-12(20(21,22)23)9-17(15)25-11)26-13-3-5-14(6-4-13)34(31,32)27-19-24-10-18(33-19)28(29)30/h2-10H,1H3,(H,24,27)(H,25,26)
InChIKeyPZQMWTHHLSRZEX-UHFFFAOYSA-N
XLogP5.47
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.49
LogP ≤ 55.47
H-Bond Donors ≤ 52
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-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide (CID 23477069) is 4-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide is Cc1cc(Nc2ccc(S(=O)(=O)Nc3ncc([N+](=O)[O-])s3)cc2)c2ccc(C(F)(F)F)cc2n1.
What is the InChIKey of 4-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is PZQMWTHHLSRZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O4S2/c1-11-8-16(15-7-2-12(20(21,22)23)9-17(15)25-11)26-13-3-5-14(6-4-13)34(31,32)27-19-24-10-18(33-19)28(29)30/h2-10H,1H3,(H,24,27)(H,25,26).
What are the key properties of 4-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide?
4-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 509.49 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 23477069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).