3-chloro-2-[(6-chloro-2-morpholin-3-ylsulfonylquinolin-4-yl)amino]benzoic acid

C20H17Cl2N3O5S — CID 175592766

IUPAC3-chloro-2-[(6-chloro-2-morpholin-3-ylsulfonylquinolin-4-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Cl)c1Nc1cc(S(=O)(=O)C2COCCN2)nc2ccc(Cl)cc12
InChIInChI=1S/C20H17Cl2N3O5S/c21-11-4-5-15-13(8-11)16(25-19-12(20(26)27)2-1-3-14(19)22)9-17(24-15)31(28,29)18-10-30-7-6-23-18/h1-5,8-9,18,23H,6-7,10H2,(H,24,25)(H,26,27)
InChIKeyBSCQYMIASQDCON-UHFFFAOYSA-N
MW482.35 g/mol
LogP3.70
Rot. Bonds5

About 3-chloro-2-[(6-chloro-2-morpholin-3-ylsulfonylquinolin-4-yl)amino]benzoic acid

3-chloro-2-[(6-chloro-2-morpholin-3-ylsulfonylquinolin-4-yl)amino]benzoic acid (PubChem CID 175592766) has the molecular formula C20H17Cl2N3O5S and a molecular weight of 482.35 g/mol. Its IUPAC name is 3-chloro-2-[(6-chloro-2-morpholin-3-ylsulfonylquinolin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[(6-chloro-2-morpholin-3-ylsulfonylquinolin-4-yl)amino]benzoic acid
PubChem CID175592766
Molecular FormulaC20H17Cl2N3O5S
Molecular Weight482.35 g/mol
Exact Mass481.03
IUPAC Name3-chloro-2-[(6-chloro-2-morpholin-3-ylsulfonylquinolin-4-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Cl)c1Nc1cc(S(=O)(=O)C2COCCN2)nc2ccc(Cl)cc12
InChIInChI=1S/C20H17Cl2N3O5S/c21-11-4-5-15-13(8-11)16(25-19-12(20(26)27)2-1-3-14(19)22)9-17(24-15)31(28,29)18-10-30-7-6-23-18/h1-5,8-9,18,23H,6-7,10H2,(H,24,25)(H,26,27)
InChIKeyBSCQYMIASQDCON-UHFFFAOYSA-N
XLogP3.70
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.35
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(6-chloro-2-morpholin-3-ylsulfonylquinolin-4-yl)amino]benzoic acid?
The IUPAC name of 3-chloro-2-[(6-chloro-2-morpholin-3-ylsulfonylquinolin-4-yl)amino]benzoic acid (CID 175592766) is 3-chloro-2-[(6-chloro-2-morpholin-3-ylsulfonylquinolin-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-chloro-2-[(6-chloro-2-morpholin-3-ylsulfonylquinolin-4-yl)amino]benzoic acid?
The canonical SMILES for 3-chloro-2-[(6-chloro-2-morpholin-3-ylsulfonylquinolin-4-yl)amino]benzoic acid is O=C(O)c1cccc(Cl)c1Nc1cc(S(=O)(=O)C2COCCN2)nc2ccc(Cl)cc12.
What is the InChIKey of 3-chloro-2-[(6-chloro-2-morpholin-3-ylsulfonylquinolin-4-yl)amino]benzoic acid?
The InChIKey is BSCQYMIASQDCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O5S/c21-11-4-5-15-13(8-11)16(25-19-12(20(26)27)2-1-3-14(19)22)9-17(24-15)31(28,29)18-10-30-7-6-23-18/h1-5,8-9,18,23H,6-7,10H2,(H,24,25)(H,26,27).
What are the key properties of 3-chloro-2-[(6-chloro-2-morpholin-3-ylsulfonylquinolin-4-yl)amino]benzoic acid?
3-chloro-2-[(6-chloro-2-morpholin-3-ylsulfonylquinolin-4-yl)amino]benzoic acid has a molecular weight of 482.35 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(6-chloro-2-morpholin-3-ylsulfonylquinolin-4-yl)amino]benzoic acid is sourced from PubChem (CID 175592766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).