N-(cyclopropylmethyl)-3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonamide

C21H19Br2NO5S — CID 170394311

IUPACN-(cyclopropylmethyl)-3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonamide
SMILESCCc1oc2cc(S(=O)(=O)NCC3CC3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C21H19Br2NO5S/c1-2-17-19(20(25)12-7-15(22)21(26)16(23)8-12)14-6-5-13(9-18(14)29-17)30(27,28)24-10-11-3-4-11/h5-9,11,24,26H,2-4,10H2,1H3
InChIKeyWEDLDELAFADIEH-UHFFFAOYSA-N
MW557.26 g/mol
LogP5.15
Rot. Bonds7

About N-(cyclopropylmethyl)-3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonamide

N-(cyclopropylmethyl)-3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonamide (PubChem CID 170394311) has the molecular formula C21H19Br2NO5S and a molecular weight of 557.26 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonamide
PubChem CID170394311
Molecular FormulaC21H19Br2NO5S
Molecular Weight557.26 g/mol
Exact Mass554.94
IUPAC NameN-(cyclopropylmethyl)-3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonamide
SMILESCCc1oc2cc(S(=O)(=O)NCC3CC3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C21H19Br2NO5S/c1-2-17-19(20(25)12-7-15(22)21(26)16(23)8-12)14-6-5-13(9-18(14)29-17)30(27,28)24-10-11-3-4-11/h5-9,11,24,26H,2-4,10H2,1H3
InChIKeyWEDLDELAFADIEH-UHFFFAOYSA-N
XLogP5.15
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.26
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonamide?
The IUPAC name of N-(cyclopropylmethyl)-3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonamide (CID 170394311) is N-(cyclopropylmethyl)-3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonamide.
What is the SMILES notation for N-(cyclopropylmethyl)-3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonamide?
The canonical SMILES for N-(cyclopropylmethyl)-3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonamide is CCc1oc2cc(S(=O)(=O)NCC3CC3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of N-(cyclopropylmethyl)-3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonamide?
The InChIKey is WEDLDELAFADIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Br2NO5S/c1-2-17-19(20(25)12-7-15(22)21(26)16(23)8-12)14-6-5-13(9-18(14)29-17)30(27,28)24-10-11-3-4-11/h5-9,11,24,26H,2-4,10H2,1H3.
What are the key properties of N-(cyclopropylmethyl)-3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonamide?
N-(cyclopropylmethyl)-3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonamide has a molecular weight of 557.26 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonamide is sourced from PubChem (CID 170394311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).