(4-methyl-2-oxo-3-propylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate

C25H29NO6S — CID 982133

IUPAC(4-methyl-2-oxo-3-propylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCCCc1c(C)c2ccc(OC(=O)[C@@H](CCC)NS(=O)(=O)c3ccc(C)cc3)cc2oc1=O
InChIInChI=1S/C25H29NO6S/c1-5-7-21-17(4)20-14-11-18(15-23(20)32-24(21)27)31-25(28)22(8-6-2)26-33(29,30)19-12-9-16(3)10-13-19/h9-15,22,26H,5-8H2,1-4H3/t22-/m1/s1
InChIKeyNRUPTTMVFRIDQH-JOCHJYFZSA-N
MW471.58 g/mol
LogP4.41
Rot. Bonds9

About (4-methyl-2-oxo-3-propylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate

(4-methyl-2-oxo-3-propylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate (PubChem CID 982133) has the molecular formula C25H29NO6S and a molecular weight of 471.58 g/mol. Its IUPAC name is (4-methyl-2-oxo-3-propylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate.

Molecular Properties

Compound Name(4-methyl-2-oxo-3-propylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate
PubChem CID982133
Molecular FormulaC25H29NO6S
Molecular Weight471.58 g/mol
Exact Mass471.17
IUPAC Name(4-methyl-2-oxo-3-propylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCCCc1c(C)c2ccc(OC(=O)[C@@H](CCC)NS(=O)(=O)c3ccc(C)cc3)cc2oc1=O
InChIInChI=1S/C25H29NO6S/c1-5-7-21-17(4)20-14-11-18(15-23(20)32-24(21)27)31-25(28)22(8-6-2)26-33(29,30)19-12-9-16(3)10-13-19/h9-15,22,26H,5-8H2,1-4H3/t22-/m1/s1
InChIKeyNRUPTTMVFRIDQH-JOCHJYFZSA-N
XLogP4.41
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.41
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

(3,4-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3521828
(6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3774053
(6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2043452
(2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3774509
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3846407
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 2068596
(2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3695513
(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3807428
(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 982346
(2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3562535
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3803487
(2R)-2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 701615

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxo-3-propylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The IUPAC name of (4-methyl-2-oxo-3-propylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate (CID 982133) is (4-methyl-2-oxo-3-propylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate.
What is the SMILES notation for (4-methyl-2-oxo-3-propylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The canonical SMILES for (4-methyl-2-oxo-3-propylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate is CCCc1c(C)c2ccc(OC(=O)[C@@H](CCC)NS(=O)(=O)c3ccc(C)cc3)cc2oc1=O.
What is the InChIKey of (4-methyl-2-oxo-3-propylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The InChIKey is NRUPTTMVFRIDQH-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29NO6S/c1-5-7-21-17(4)20-14-11-18(15-23(20)32-24(21)27)31-25(28)22(8-6-2)26-33(29,30)19-12-9-16(3)10-13-19/h9-15,22,26H,5-8H2,1-4H3/t22-/m1/s1.
What are the key properties of (4-methyl-2-oxo-3-propylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate?
(4-methyl-2-oxo-3-propylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate has a molecular weight of 471.58 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxo-3-propylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate is sourced from PubChem (CID 982133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).