4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfonylbenzoic acid

C16H17ClN2O6S — CID 54596294

IUPAC4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1NCc1ccco1
InChIInChI=1S/C16H17ClN2O6S/c17-13-9-14(18-10-11-2-1-5-25-11)12(16(20)21)8-15(13)26(22,23)19-3-6-24-7-4-19/h1-2,5,8-9,18H,3-4,6-7,10H2,(H,20,21)
InChIKeyYGUDFPBSUMENPA-UHFFFAOYSA-N
MW400.84 g/mol
LogP2.26
Rot. Bonds6

About 4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfonylbenzoic acid

4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfonylbenzoic acid (PubChem CID 54596294) has the molecular formula C16H17ClN2O6S and a molecular weight of 400.84 g/mol. Its IUPAC name is 4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfonylbenzoic acid
PubChem CID54596294
Molecular FormulaC16H17ClN2O6S
Molecular Weight400.84 g/mol
Exact Mass400.05
IUPAC Name4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1NCc1ccco1
InChIInChI=1S/C16H17ClN2O6S/c17-13-9-14(18-10-11-2-1-5-25-11)12(16(20)21)8-15(13)26(22,23)19-3-6-24-7-4-19/h1-2,5,8-9,18H,3-4,6-7,10H2,(H,20,21)
InChIKeyYGUDFPBSUMENPA-UHFFFAOYSA-N
XLogP2.26
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfonylbenzoic acid?
The IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfonylbenzoic acid (CID 54596294) is 4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfonylbenzoic acid.
What is the SMILES notation for 4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfonylbenzoic acid?
The canonical SMILES for 4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfonylbenzoic acid is O=C(O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1NCc1ccco1.
What is the InChIKey of 4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfonylbenzoic acid?
The InChIKey is YGUDFPBSUMENPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O6S/c17-13-9-14(18-10-11-2-1-5-25-11)12(16(20)21)8-15(13)26(22,23)19-3-6-24-7-4-19/h1-2,5,8-9,18H,3-4,6-7,10H2,(H,20,21).
What are the key properties of 4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfonylbenzoic acid?
4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfonylbenzoic acid has a molecular weight of 400.84 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfonylbenzoic acid is sourced from PubChem (CID 54596294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).