(7-methyl-2-oxochromen-4-yl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

C22H20ClNO6S — CID 2628583

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1ccc2c(COC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)cc(=O)oc2c1
InChIInChI=1S/C22H20ClNO6S/c1-14-4-6-17-16(12-21(25)30-19(17)10-14)13-29-22(26)15-5-7-18(23)20(11-15)31(27,28)24-8-2-3-9-24/h4-7,10-12H,2-3,8-9,13H2,1H3
InChIKeyITQNEUZEVHCPKB-UHFFFAOYSA-N
MW461.92 g/mol
LogP3.90
Rot. Bonds5

About (7-methyl-2-oxochromen-4-yl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

(7-methyl-2-oxochromen-4-yl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2628583) has the molecular formula C22H20ClNO6S and a molecular weight of 461.92 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2628583
Molecular FormulaC22H20ClNO6S
Molecular Weight461.92 g/mol
Exact Mass461.07
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1ccc2c(COC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)cc(=O)oc2c1
InChIInChI=1S/C22H20ClNO6S/c1-14-4-6-17-16(12-21(25)30-19(17)10-14)13-29-22(26)15-5-7-18(23)20(11-15)31(27,28)24-8-2-3-9-24/h4-7,10-12H,2-3,8-9,13H2,1H3
InChIKeyITQNEUZEVHCPKB-UHFFFAOYSA-N
XLogP3.90
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.92
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 29376149
(7-methyl-2-oxochromen-4-yl)methyl 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7714918
(7-methyl-2-oxochromen-4-yl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 2484224
(7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate
CID 2628144
(5-methyl-1,2-oxazol-3-yl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 8868013
(7-methyl-2-oxochromen-4-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 3662243
(7-methoxy-2-oxochromen-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 5163874
(4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 3979318
(2,5-dimethylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596357
7-methyl-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]chromen-2-one
CID 4532337
(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 2630195
[2-(trifluoromethyl)phenyl]methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550567

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (CID 2628583) is (7-methyl-2-oxochromen-4-yl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is Cc1ccc2c(COC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is ITQNEUZEVHCPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO6S/c1-14-4-6-17-16(12-21(25)30-19(17)10-14)13-29-22(26)15-5-7-18(23)20(11-15)31(27,28)24-8-2-3-9-24/h4-7,10-12H,2-3,8-9,13H2,1H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
(7-methyl-2-oxochromen-4-yl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 461.92 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2628583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).