benzyl 2-methyl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate

C30H27NO5S — CID 4303815

IUPACbenzyl 2-methyl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate
SMILESCc1oc2c(cc(NS(=O)(=O)c3ccc(C(C)C)cc3)c3ccccc32)c1C(=O)OCc1ccccc1
InChIInChI=1S/C30H27NO5S/c1-19(2)22-13-15-23(16-14-22)37(33,34)31-27-17-26-28(30(32)35-18-21-9-5-4-6-10-21)20(3)36-29(26)25-12-8-7-11-24(25)27/h4-17,19,31H,18H2,1-3H3
InChIKeyUZQRFNIBFDNEAY-UHFFFAOYSA-N
MW513.62 g/mol
LogP7.18
Rot. Bonds7

About benzyl 2-methyl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate

benzyl 2-methyl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate (PubChem CID 4303815) has the molecular formula C30H27NO5S and a molecular weight of 513.62 g/mol. Its IUPAC name is benzyl 2-methyl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2-methyl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate
PubChem CID4303815
Molecular FormulaC30H27NO5S
Molecular Weight513.62 g/mol
Exact Mass513.16
IUPAC Namebenzyl 2-methyl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate
SMILESCc1oc2c(cc(NS(=O)(=O)c3ccc(C(C)C)cc3)c3ccccc32)c1C(=O)OCc1ccccc1
InChIInChI=1S/C30H27NO5S/c1-19(2)22-13-15-23(16-14-22)37(33,34)31-27-17-26-28(30(32)35-18-21-9-5-4-6-10-21)20(3)36-29(26)25-12-8-7-11-24(25)27/h4-17,19,31H,18H2,1-3H3
InChIKeyUZQRFNIBFDNEAY-UHFFFAOYSA-N
XLogP7.18
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of benzyl 2-methyl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate (CID 4303815) is benzyl 2-methyl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for benzyl 2-methyl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for benzyl 2-methyl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate is Cc1oc2c(cc(NS(=O)(=O)c3ccc(C(C)C)cc3)c3ccccc32)c1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methyl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate?
The InChIKey is UZQRFNIBFDNEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO5S/c1-19(2)22-13-15-23(16-14-22)37(33,34)31-27-17-26-28(30(32)35-18-21-9-5-4-6-10-21)20(3)36-29(26)25-12-8-7-11-24(25)27/h4-17,19,31H,18H2,1-3H3.
What are the key properties of benzyl 2-methyl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate?
benzyl 2-methyl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate has a molecular weight of 513.62 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 4303815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).