methyl 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate

C18H16BrNO5S — CID 71006886

IUPACmethyl 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
SMILESCOC(=O)c1c(NS(=O)(=O)c2ccccc2Br)ccc2c1OCC1CC21
InChIInChI=1S/C18H16BrNO5S/c1-24-18(21)16-14(7-6-11-12-8-10(12)9-25-17(11)16)20-26(22,23)15-5-3-2-4-13(15)19/h2-7,10,12,20H,8-9H2,1H3
InChIKeyMLGGWADTIRGDOC-UHFFFAOYSA-N
MW438.30 g/mol
LogP3.53
Rot. Bonds4

About methyl 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate

methyl 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate (PubChem CID 71006886) has the molecular formula C18H16BrNO5S and a molecular weight of 438.30 g/mol. Its IUPAC name is methyl 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
PubChem CID71006886
Molecular FormulaC18H16BrNO5S
Molecular Weight438.30 g/mol
Exact Mass436.99
IUPAC Namemethyl 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
SMILESCOC(=O)c1c(NS(=O)(=O)c2ccccc2Br)ccc2c1OCC1CC21
InChIInChI=1S/C18H16BrNO5S/c1-24-18(21)16-14(7-6-11-12-8-10(12)9-25-17(11)16)20-26(22,23)15-5-3-2-4-13(15)19/h2-7,10,12,20H,8-9H2,1H3
InChIKeyMLGGWADTIRGDOC-UHFFFAOYSA-N
XLogP3.53
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.30
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
The IUPAC name of methyl 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate (CID 71006886) is methyl 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate.
What is the SMILES notation for methyl 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
The canonical SMILES for methyl 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate is COC(=O)c1c(NS(=O)(=O)c2ccccc2Br)ccc2c1OCC1CC21.
What is the InChIKey of methyl 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
The InChIKey is MLGGWADTIRGDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO5S/c1-24-18(21)16-14(7-6-11-12-8-10(12)9-25-17(11)16)20-26(22,23)15-5-3-2-4-13(15)19/h2-7,10,12,20H,8-9H2,1H3.
What are the key properties of methyl 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
methyl 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate has a molecular weight of 438.30 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate is sourced from PubChem (CID 71006886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).