(3,6-dichloro-4-methyl-2-oxochromen-7-yl) 6-[(4-methylphenyl)sulfonylamino]hexanoate

C23H23Cl2NO6S — CID 3331481

IUPAC(3,6-dichloro-4-methyl-2-oxochromen-7-yl) 6-[(4-methylphenyl)sulfonylamino]hexanoate
SMILESCc1ccc(S(=O)(=O)NCCCCCC(=O)Oc2cc3oc(=O)c(Cl)c(C)c3cc2Cl)cc1
InChIInChI=1S/C23H23Cl2NO6S/c1-14-7-9-16(10-8-14)33(29,30)26-11-5-3-4-6-21(27)31-20-13-19-17(12-18(20)24)15(2)22(25)23(28)32-19/h7-10,12-13,26H,3-6,11H2,1-2H3
InChIKeyAZXMYNJERIFTMG-UHFFFAOYSA-N
MW512.41 g/mol
LogP5.16
Rot. Bonds9

About (3,6-dichloro-4-methyl-2-oxochromen-7-yl) 6-[(4-methylphenyl)sulfonylamino]hexanoate

(3,6-dichloro-4-methyl-2-oxochromen-7-yl) 6-[(4-methylphenyl)sulfonylamino]hexanoate (PubChem CID 3331481) has the molecular formula C23H23Cl2NO6S and a molecular weight of 512.41 g/mol. Its IUPAC name is (3,6-dichloro-4-methyl-2-oxochromen-7-yl) 6-[(4-methylphenyl)sulfonylamino]hexanoate.

Molecular Properties

Compound Name(3,6-dichloro-4-methyl-2-oxochromen-7-yl) 6-[(4-methylphenyl)sulfonylamino]hexanoate
PubChem CID3331481
Molecular FormulaC23H23Cl2NO6S
Molecular Weight512.41 g/mol
Exact Mass511.06
IUPAC Name(3,6-dichloro-4-methyl-2-oxochromen-7-yl) 6-[(4-methylphenyl)sulfonylamino]hexanoate
SMILESCc1ccc(S(=O)(=O)NCCCCCC(=O)Oc2cc3oc(=O)c(Cl)c(C)c3cc2Cl)cc1
InChIInChI=1S/C23H23Cl2NO6S/c1-14-7-9-16(10-8-14)33(29,30)26-11-5-3-4-6-21(27)31-20-13-19-17(12-18(20)24)15(2)22(25)23(28)32-19/h7-10,12-13,26H,3-6,11H2,1-2H3
InChIKeyAZXMYNJERIFTMG-UHFFFAOYSA-N
XLogP5.16
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.41
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 2068596
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2019019
[6-chloro-3-[[4-[(3-fluoro-3-hydroxypropyl)sulfamoyl]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 89287969
N-(7-chloro-6-oxoheptyl)-4-methylbenzenesulfonamide
CID 3055648
(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 5238919
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3838621
(6-chloro-4-ethyl-2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 4310706
2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 23986916
(6-chloro-4-methyl-2-oxochromen-7-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 2041366
bis(2-chloro-5-methylphenyl) hexanedioate
CID 91704940
(6-chloro-2-oxo-4-propylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 4908531

Frequently Asked Questions

What is the IUPAC name of (3,6-dichloro-4-methyl-2-oxochromen-7-yl) 6-[(4-methylphenyl)sulfonylamino]hexanoate?
The IUPAC name of (3,6-dichloro-4-methyl-2-oxochromen-7-yl) 6-[(4-methylphenyl)sulfonylamino]hexanoate (CID 3331481) is (3,6-dichloro-4-methyl-2-oxochromen-7-yl) 6-[(4-methylphenyl)sulfonylamino]hexanoate.
What is the SMILES notation for (3,6-dichloro-4-methyl-2-oxochromen-7-yl) 6-[(4-methylphenyl)sulfonylamino]hexanoate?
The canonical SMILES for (3,6-dichloro-4-methyl-2-oxochromen-7-yl) 6-[(4-methylphenyl)sulfonylamino]hexanoate is Cc1ccc(S(=O)(=O)NCCCCCC(=O)Oc2cc3oc(=O)c(Cl)c(C)c3cc2Cl)cc1.
What is the InChIKey of (3,6-dichloro-4-methyl-2-oxochromen-7-yl) 6-[(4-methylphenyl)sulfonylamino]hexanoate?
The InChIKey is AZXMYNJERIFTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2NO6S/c1-14-7-9-16(10-8-14)33(29,30)26-11-5-3-4-6-21(27)31-20-13-19-17(12-18(20)24)15(2)22(25)23(28)32-19/h7-10,12-13,26H,3-6,11H2,1-2H3.
What are the key properties of (3,6-dichloro-4-methyl-2-oxochromen-7-yl) 6-[(4-methylphenyl)sulfonylamino]hexanoate?
(3,6-dichloro-4-methyl-2-oxochromen-7-yl) 6-[(4-methylphenyl)sulfonylamino]hexanoate has a molecular weight of 512.41 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dichloro-4-methyl-2-oxochromen-7-yl) 6-[(4-methylphenyl)sulfonylamino]hexanoate is sourced from PubChem (CID 3331481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).