3-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-5-sulfamoylbenzoic acid

C20H19ClN4O7S2 — CID 172550822

IUPAC3-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(Nc2c(S(=O)(=O)N3CCOCC3)cnc3ccc(Cl)cc23)cc(C(=O)O)c1
InChIInChI=1S/C20H19ClN4O7S2/c21-13-1-2-17-16(9-13)19(18(11-23-17)34(30,31)25-3-5-32-6-4-25)24-14-7-12(20(26)27)8-15(10-14)33(22,28)29/h1-2,7-11H,3-6H2,(H,23,24)(H,26,27)(H2,22,28,29)
InChIKeyDPYOHBLJIUPUGI-UHFFFAOYSA-N
MW526.98 g/mol
LogP2.00
Rot. Bonds6

About 3-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-5-sulfamoylbenzoic acid

3-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-5-sulfamoylbenzoic acid (PubChem CID 172550822) has the molecular formula C20H19ClN4O7S2 and a molecular weight of 526.98 g/mol. Its IUPAC name is 3-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-5-sulfamoylbenzoic acid
PubChem CID172550822
Molecular FormulaC20H19ClN4O7S2
Molecular Weight526.98 g/mol
Exact Mass526.04
IUPAC Name3-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(Nc2c(S(=O)(=O)N3CCOCC3)cnc3ccc(Cl)cc23)cc(C(=O)O)c1
InChIInChI=1S/C20H19ClN4O7S2/c21-13-1-2-17-16(9-13)19(18(11-23-17)34(30,31)25-3-5-32-6-4-25)24-14-7-12(20(26)27)8-15(10-14)33(22,28)29/h1-2,7-11H,3-6H2,(H,23,24)(H,26,27)(H2,22,28,29)
InChIKeyDPYOHBLJIUPUGI-UHFFFAOYSA-N
XLogP2.00
TPSA168.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.98
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-5-sulfamoylbenzoic acid with MolForge

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Related Compounds

4-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-3-propylbenzoic acid
CID 172550818
2-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-6-methoxybenzoic acid
CID 155235436
2-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 171781277
3-[(6-bromo-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-1-oxidopyridin-1-ium-2-carboxylic acid
CID 164934864
6-morpholin-4-ylsulfonylquinoline-3,4-dicarboxylic acid
CID 11682116
[4-(4-bromophenyl)sulfonyl-6-chloroquinolin-3-yl]-morpholin-4-ylmethanone
CID 71686404
4-amino-3-morpholin-4-ylsulfonylbenzoic acid
CID 89358468
4-chloro-N-(3-morpholin-4-ylsulfonylphenyl)benzamide
CID 7759044
4-chloro-N,N-dimethyl-3-morpholin-4-ylsulfonylbenzamide
CID 1092795
methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 779077
3-(3,4-difluorophenyl)-5-morpholin-4-ylsulfonylbenzoic acid
CID 56865955
2-morpholin-4-ylsulfonylbenzenesulfonamide
CID 43342653

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-5-sulfamoylbenzoic acid?
The IUPAC name of 3-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-5-sulfamoylbenzoic acid (CID 172550822) is 3-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-5-sulfamoylbenzoic acid.
What is the SMILES notation for 3-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-5-sulfamoylbenzoic acid?
The canonical SMILES for 3-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-5-sulfamoylbenzoic acid is NS(=O)(=O)c1cc(Nc2c(S(=O)(=O)N3CCOCC3)cnc3ccc(Cl)cc23)cc(C(=O)O)c1.
What is the InChIKey of 3-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-5-sulfamoylbenzoic acid?
The InChIKey is DPYOHBLJIUPUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O7S2/c21-13-1-2-17-16(9-13)19(18(11-23-17)34(30,31)25-3-5-32-6-4-25)24-14-7-12(20(26)27)8-15(10-14)33(22,28)29/h1-2,7-11H,3-6H2,(H,23,24)(H,26,27)(H2,22,28,29).
What are the key properties of 3-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-5-sulfamoylbenzoic acid?
3-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-5-sulfamoylbenzoic acid has a molecular weight of 526.98 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-5-sulfamoylbenzoic acid is sourced from PubChem (CID 172550822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).