(4,8-dimethyl-2-oxochromen-7-yl) 3-[(4-chlorophenyl)sulfonylamino]propanoate

C20H18ClNO6S — CID 4903921

IUPAC(4,8-dimethyl-2-oxochromen-7-yl) 3-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESCc1cc(=O)oc2c(C)c(OC(=O)CCNS(=O)(=O)c3ccc(Cl)cc3)ccc12
InChIInChI=1S/C20H18ClNO6S/c1-12-11-19(24)28-20-13(2)17(8-7-16(12)20)27-18(23)9-10-22-29(25,26)15-5-3-14(21)4-6-15/h3-8,11,22H,9-10H2,1-2H3
InChIKeyQZSHMTCXZMJLIG-UHFFFAOYSA-N
MW435.89 g/mol
LogP3.34
Rot. Bonds6

About (4,8-dimethyl-2-oxochromen-7-yl) 3-[(4-chlorophenyl)sulfonylamino]propanoate

(4,8-dimethyl-2-oxochromen-7-yl) 3-[(4-chlorophenyl)sulfonylamino]propanoate (PubChem CID 4903921) has the molecular formula C20H18ClNO6S and a molecular weight of 435.89 g/mol. Its IUPAC name is (4,8-dimethyl-2-oxochromen-7-yl) 3-[(4-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(4,8-dimethyl-2-oxochromen-7-yl) 3-[(4-chlorophenyl)sulfonylamino]propanoate
PubChem CID4903921
Molecular FormulaC20H18ClNO6S
Molecular Weight435.89 g/mol
Exact Mass435.05
IUPAC Name(4,8-dimethyl-2-oxochromen-7-yl) 3-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESCc1cc(=O)oc2c(C)c(OC(=O)CCNS(=O)(=O)c3ccc(Cl)cc3)ccc12
InChIInChI=1S/C20H18ClNO6S/c1-12-11-19(24)28-20-13(2)17(8-7-16(12)20)27-18(23)9-10-22-29(25,26)15-5-3-14(21)4-6-15/h3-8,11,22H,9-10H2,1-2H3
InChIKeyQZSHMTCXZMJLIG-UHFFFAOYSA-N
XLogP3.34
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 53.34
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

(4,8-dimethyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
CID 8781718
(4,8-dimethyl-2-oxochromen-7-yl) 2-(4-chloro-3-methylphenoxy)acetate
CID 7917090
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 2495909
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 42899370
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 42969357
propyl 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 43020880
(4,8-dimethyl-2-oxochromen-7-yl) 2-(4-propanoylphenoxy)acetate
CID 7917092
(4,8-dimethyl-2-oxochromen-7-yl) 4-nitrobenzoate
CID 7917022
(3,6-dichloro-4-methyl-2-oxochromen-7-yl) 6-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3331481
N-[1-(3-chlorophenyl)ethyl]-2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetamide
CID 18202507
3-[(4-chlorophenyl)sulfonylamino]-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 24548654
4-chloro-N-[2-(4-chloro-2-methylphenoxy)ethyl]benzenesulfonamide
CID 113102632

Frequently Asked Questions

What is the IUPAC name of (4,8-dimethyl-2-oxochromen-7-yl) 3-[(4-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of (4,8-dimethyl-2-oxochromen-7-yl) 3-[(4-chlorophenyl)sulfonylamino]propanoate (CID 4903921) is (4,8-dimethyl-2-oxochromen-7-yl) 3-[(4-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for (4,8-dimethyl-2-oxochromen-7-yl) 3-[(4-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for (4,8-dimethyl-2-oxochromen-7-yl) 3-[(4-chlorophenyl)sulfonylamino]propanoate is Cc1cc(=O)oc2c(C)c(OC(=O)CCNS(=O)(=O)c3ccc(Cl)cc3)ccc12.
What is the InChIKey of (4,8-dimethyl-2-oxochromen-7-yl) 3-[(4-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is QZSHMTCXZMJLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO6S/c1-12-11-19(24)28-20-13(2)17(8-7-16(12)20)27-18(23)9-10-22-29(25,26)15-5-3-14(21)4-6-15/h3-8,11,22H,9-10H2,1-2H3.
What are the key properties of (4,8-dimethyl-2-oxochromen-7-yl) 3-[(4-chlorophenyl)sulfonylamino]propanoate?
(4,8-dimethyl-2-oxochromen-7-yl) 3-[(4-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 435.89 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,8-dimethyl-2-oxochromen-7-yl) 3-[(4-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 4903921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).