3-(5-amino-6-morpholin-4-yl-2,6-dioxohexyl)-5-chloro-2-hydroxybenzenesulfonic acid

C16H21ClN2O7S — CID 159621240

IUPAC3-(5-amino-6-morpholin-4-yl-2,6-dioxohexyl)-5-chloro-2-hydroxybenzenesulfonic acid
SMILESNC(CCC(=O)Cc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)N1CCOCC1
InChIInChI=1S/C16H21ClN2O7S/c17-11-7-10(15(21)14(9-11)27(23,24)25)8-12(20)1-2-13(18)16(22)19-3-5-26-6-4-19/h7,9,13,21H,1-6,8,18H2,(H,23,24,25)
InChIKeyMNXKBZHYFAKQCP-UHFFFAOYSA-N
MW420.87 g/mol
LogP0.37
Rot. Bonds7

About 3-(5-amino-6-morpholin-4-yl-2,6-dioxohexyl)-5-chloro-2-hydroxybenzenesulfonic acid

3-(5-amino-6-morpholin-4-yl-2,6-dioxohexyl)-5-chloro-2-hydroxybenzenesulfonic acid (PubChem CID 159621240) has the molecular formula C16H21ClN2O7S and a molecular weight of 420.87 g/mol. Its IUPAC name is 3-(5-amino-6-morpholin-4-yl-2,6-dioxohexyl)-5-chloro-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-(5-amino-6-morpholin-4-yl-2,6-dioxohexyl)-5-chloro-2-hydroxybenzenesulfonic acid
PubChem CID159621240
Molecular FormulaC16H21ClN2O7S
Molecular Weight420.87 g/mol
Exact Mass420.08
IUPAC Name3-(5-amino-6-morpholin-4-yl-2,6-dioxohexyl)-5-chloro-2-hydroxybenzenesulfonic acid
SMILESNC(CCC(=O)Cc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)N1CCOCC1
InChIInChI=1S/C16H21ClN2O7S/c17-11-7-10(15(21)14(9-11)27(23,24)25)8-12(20)1-2-13(18)16(22)19-3-5-26-6-4-19/h7,9,13,21H,1-6,8,18H2,(H,23,24,25)
InChIKeyMNXKBZHYFAKQCP-UHFFFAOYSA-N
XLogP0.37
TPSA147.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-6-morpholin-4-yl-2,6-dioxohexyl)-5-chloro-2-hydroxybenzenesulfonic acid?
The IUPAC name of 3-(5-amino-6-morpholin-4-yl-2,6-dioxohexyl)-5-chloro-2-hydroxybenzenesulfonic acid (CID 159621240) is 3-(5-amino-6-morpholin-4-yl-2,6-dioxohexyl)-5-chloro-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-(5-amino-6-morpholin-4-yl-2,6-dioxohexyl)-5-chloro-2-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-(5-amino-6-morpholin-4-yl-2,6-dioxohexyl)-5-chloro-2-hydroxybenzenesulfonic acid is NC(CCC(=O)Cc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)N1CCOCC1.
What is the InChIKey of 3-(5-amino-6-morpholin-4-yl-2,6-dioxohexyl)-5-chloro-2-hydroxybenzenesulfonic acid?
The InChIKey is MNXKBZHYFAKQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O7S/c17-11-7-10(15(21)14(9-11)27(23,24)25)8-12(20)1-2-13(18)16(22)19-3-5-26-6-4-19/h7,9,13,21H,1-6,8,18H2,(H,23,24,25).
What are the key properties of 3-(5-amino-6-morpholin-4-yl-2,6-dioxohexyl)-5-chloro-2-hydroxybenzenesulfonic acid?
3-(5-amino-6-morpholin-4-yl-2,6-dioxohexyl)-5-chloro-2-hydroxybenzenesulfonic acid has a molecular weight of 420.87 g/mol, XLogP of 0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-6-morpholin-4-yl-2,6-dioxohexyl)-5-chloro-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 159621240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).