(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate

C24H26ClNO6S — CID 5238919

IUPAC(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCCCCc1cc(=O)oc2cc(OC(=O)C(CC)NS(=O)(=O)c3ccc(C)cc3)c(Cl)cc12
InChIInChI=1S/C24H26ClNO6S/c1-4-6-7-16-12-23(27)31-21-14-22(19(25)13-18(16)21)32-24(28)20(5-2)26-33(29,30)17-10-8-15(3)9-11-17/h8-14,20,26H,4-7H2,1-3H3
InChIKeyJHTDPEKPAQQKMG-UHFFFAOYSA-N
MW491.99 g/mol
LogP4.76
Rot. Bonds9

About (4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate

(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 5238919) has the molecular formula C24H26ClNO6S and a molecular weight of 491.99 g/mol. Its IUPAC name is (4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Name(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID5238919
Molecular FormulaC24H26ClNO6S
Molecular Weight491.99 g/mol
Exact Mass491.12
IUPAC Name(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCCCCc1cc(=O)oc2cc(OC(=O)C(CC)NS(=O)(=O)c3ccc(C)cc3)c(Cl)cc12
InChIInChI=1S/C24H26ClNO6S/c1-4-6-7-16-12-23(27)31-21-14-22(19(25)13-18(16)21)32-24(28)20(5-2)26-33(29,30)17-10-8-15(3)9-11-17/h8-14,20,26H,4-7H2,1-3H3
InChIKeyJHTDPEKPAQQKMG-UHFFFAOYSA-N
XLogP4.76
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.99
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3838621
(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3807428
(6-chloro-4-ethyl-2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 4310706
(6-chloro-2-oxo-4-propylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 4908531
(4-butyl-6-chloro-2-oxochromen-7-yl) 4-methylbenzenesulfonate
CID 2293295
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2019019
(6-chloro-2-oxo-4-phenylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 98130481
(6-chloro-2-oxo-4-phenylchromen-7-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 98130480
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 2068596
(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 982346
(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 3447835
(2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3774509

Frequently Asked Questions

What is the IUPAC name of (4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of (4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate (CID 5238919) is (4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for (4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for (4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate is CCCCc1cc(=O)oc2cc(OC(=O)C(CC)NS(=O)(=O)c3ccc(C)cc3)c(Cl)cc12.
What is the InChIKey of (4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is JHTDPEKPAQQKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO6S/c1-4-6-7-16-12-23(27)31-21-14-22(19(25)13-18(16)21)32-24(28)20(5-2)26-33(29,30)17-10-8-15(3)9-11-17/h8-14,20,26H,4-7H2,1-3H3.
What are the key properties of (4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate?
(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 491.99 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 5238919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).