(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate

C31H33NO6S — CID 3846407

IUPAC(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
SMILESCCCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C
InChIInChI=1S/C31H33NO6S/c1-5-6-12-27(32-39(35,36)24-15-13-20(2)14-16-24)31(34)37-28-18-17-25-21(3)26(19-23-10-8-7-9-11-23)30(33)38-29(25)22(28)4/h7-11,13-18,27,32H,5-6,12,19H2,1-4H3
InChIKeyRZAHEOAOGUZTFM-UHFFFAOYSA-N
MW547.67 g/mol
LogP5.75
Rot. Bonds10

About (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate

(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate (PubChem CID 3846407) has the molecular formula C31H33NO6S and a molecular weight of 547.67 g/mol. Its IUPAC name is (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate.

Molecular Properties

Compound Name(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
PubChem CID3846407
Molecular FormulaC31H33NO6S
Molecular Weight547.67 g/mol
Exact Mass547.20
IUPAC Name(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
SMILESCCCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C
InChIInChI=1S/C31H33NO6S/c1-5-6-12-27(32-39(35,36)24-15-13-20(2)14-16-24)31(34)37-28-18-17-25-21(3)26(19-23-10-8-7-9-11-23)30(33)38-29(25)22(28)4/h7-11,13-18,27,32H,5-6,12,19H2,1-4H3
InChIKeyRZAHEOAOGUZTFM-UHFFFAOYSA-N
XLogP5.75
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.67
LogP ≤ 55.75
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

(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 98317574
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3803487
(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
(4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3830372
(6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3774053
(4-methyl-2-oxo-3-propylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 982133
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 92509291
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 135639390
3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one
CID 22310303
(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3848957
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3769370

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate?
The IUPAC name of (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate (CID 3846407) is (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate.
What is the SMILES notation for (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate?
The canonical SMILES for (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate is CCCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C.
What is the InChIKey of (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate?
The InChIKey is RZAHEOAOGUZTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO6S/c1-5-6-12-27(32-39(35,36)24-15-13-20(2)14-16-24)31(34)37-28-18-17-25-21(3)26(19-23-10-8-7-9-11-23)30(33)38-29(25)22(28)4/h7-11,13-18,27,32H,5-6,12,19H2,1-4H3.
What are the key properties of (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate?
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate has a molecular weight of 547.67 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate is sourced from PubChem (CID 3846407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).