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

C16H21ClN2O7S — CID 159621241

IUPAC3-[(5S)-5-amino-6-morpholin-4-yl-2,6-dioxohexyl]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESN[C@@H](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)/t13-/m0/s1
InChIKeyMNXKBZHYFAKQCP-ZDUSSCGKSA-N
MW420.87 g/mol
LogP0.37
Rot. Bonds7

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

3-[(5S)-5-amino-6-morpholin-4-yl-2,6-dioxohexyl]-5-chloro-2-hydroxybenzenesulfonic acid (PubChem CID 159621241) has the molecular formula C16H21ClN2O7S and a molecular weight of 420.87 g/mol. Its IUPAC name is 3-[(5S)-5-amino-6-morpholin-4-yl-2,6-dioxohexyl]-5-chloro-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[(5S)-5-amino-6-morpholin-4-yl-2,6-dioxohexyl]-5-chloro-2-hydroxybenzenesulfonic acid
PubChem CID159621241
Molecular FormulaC16H21ClN2O7S
Molecular Weight420.87 g/mol
Exact Mass420.08
IUPAC Name3-[(5S)-5-amino-6-morpholin-4-yl-2,6-dioxohexyl]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESN[C@@H](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)/t13-/m0/s1
InChIKeyMNXKBZHYFAKQCP-ZDUSSCGKSA-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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Related Compounds

3-(5-amino-6-morpholin-4-yl-2,6-dioxohexyl)-5-chloro-2-hydroxybenzenesulfonic acid
CID 159621240
2-[2,4-dichloro-6-(hydroxymethyl)phenoxy]-1-morpholin-4-ylpropan-1-one
CID 43516184
(2S)-2-amino-1-(1,4-oxazepan-4-yl)hexan-1-one
CID 94907338
2,5-dichloro-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 65375063
2-amino-5-methoxy-1-morpholin-4-ylpentan-1-one
CID 81082290
2-(2-amino-4-chlorophenyl)sulfonyl-1-morpholin-4-ylethanone
CID 81175966
tert-butyl N-(3-amino-4-morpholin-4-yl-4-oxobutoxy)carbamate
CID 59641605
(2-amino-3-morpholin-4-yl-3-oxopropyl) acetate
CID 11436688
2-amino-1-(1,4-oxazepan-4-yl)-3-phenylpropan-1-one;hydrochloride
CID 119295495
2-chloro-2-(2,4-dichlorophenyl)-1-morpholin-4-ylethanone
CID 62226501
(2S)-2-(3,5-dichlorophenoxy)-1-morpholin-4-ylpropan-1-one
CID 95165980
(2R)-2-amino-1-(1,4,7-trioxa-10-azacyclododec-10-yl)propan-1-one
CID 1121708

Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-5-amino-6-morpholin-4-yl-2,6-dioxohexyl]-5-chloro-2-hydroxybenzenesulfonic acid?
The IUPAC name of 3-[(5S)-5-amino-6-morpholin-4-yl-2,6-dioxohexyl]-5-chloro-2-hydroxybenzenesulfonic acid (CID 159621241) is 3-[(5S)-5-amino-6-morpholin-4-yl-2,6-dioxohexyl]-5-chloro-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-[(5S)-5-amino-6-morpholin-4-yl-2,6-dioxohexyl]-5-chloro-2-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-[(5S)-5-amino-6-morpholin-4-yl-2,6-dioxohexyl]-5-chloro-2-hydroxybenzenesulfonic acid is N[C@@H](CCC(=O)Cc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)N1CCOCC1.
What is the InChIKey of 3-[(5S)-5-amino-6-morpholin-4-yl-2,6-dioxohexyl]-5-chloro-2-hydroxybenzenesulfonic acid?
The InChIKey is MNXKBZHYFAKQCP-ZDUSSCGKSA-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)/t13-/m0/s1.
What are the key properties of 3-[(5S)-5-amino-6-morpholin-4-yl-2,6-dioxohexyl]-5-chloro-2-hydroxybenzenesulfonic acid?
3-[(5S)-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-[(5S)-5-amino-6-morpholin-4-yl-2,6-dioxohexyl]-5-chloro-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 159621241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).