N-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)methanesulfonamide;N-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide

C29H30Br2N2O10S2 — CID 159704541

IUPACN-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)methanesulfonamide;N-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide
SMILESCCC(=O)c1c(C(C)=O)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12.CCC(=O)c1c(C(C)=O)oc2cc(NS(C)(=O)=O)c(Br)cc12
InChIInChI=1S/C15H16BrNO5S.C14H14BrNO5S/c1-5-12(19)14-9-6-10(16)11(17(3)23(4,20)21)7-13(9)22-15(14)8(2)18;1-4-11(18)13-8-5-9(15)10(16-22(3,19)20)6-12(8)21-14(13)7(2)17/h6-7H,5H2,1-4H3;5-6,16H,4H2,1-3H3
InChIKeyMYAVDLSOHFDCFB-UHFFFAOYSA-N
MW790.50 g/mol
LogP6.75
Rot. Bonds10

About N-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)methanesulfonamide;N-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide

N-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)methanesulfonamide;N-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide (PubChem CID 159704541) has the molecular formula C29H30Br2N2O10S2 and a molecular weight of 790.50 g/mol. Its IUPAC name is N-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)methanesulfonamide;N-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)methanesulfonamide;N-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide
PubChem CID159704541
Molecular FormulaC29H30Br2N2O10S2
Molecular Weight790.50 g/mol
Exact Mass787.97
IUPAC NameN-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)methanesulfonamide;N-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide
SMILESCCC(=O)c1c(C(C)=O)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12.CCC(=O)c1c(C(C)=O)oc2cc(NS(C)(=O)=O)c(Br)cc12
InChIInChI=1S/C15H16BrNO5S.C14H14BrNO5S/c1-5-12(19)14-9-6-10(16)11(17(3)23(4,20)21)7-13(9)22-15(14)8(2)18;1-4-11(18)13-8-5-9(15)10(16-22(3,19)20)6-12(8)21-14(13)7(2)17/h6-7H,5H2,1-4H3;5-6,16H,4H2,1-3H3
InChIKeyMYAVDLSOHFDCFB-UHFFFAOYSA-N
XLogP6.75
TPSA178.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.50
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)methanesulfonamide;N-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide?
The IUPAC name of N-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)methanesulfonamide;N-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide (CID 159704541) is N-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)methanesulfonamide;N-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide.
What is the SMILES notation for N-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)methanesulfonamide;N-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide?
The canonical SMILES for N-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)methanesulfonamide;N-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide is CCC(=O)c1c(C(C)=O)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12.CCC(=O)c1c(C(C)=O)oc2cc(NS(C)(=O)=O)c(Br)cc12.
What is the InChIKey of N-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)methanesulfonamide;N-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide?
The InChIKey is MYAVDLSOHFDCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO5S.C14H14BrNO5S/c1-5-12(19)14-9-6-10(16)11(17(3)23(4,20)21)7-13(9)22-15(14)8(2)18;1-4-11(18)13-8-5-9(15)10(16-22(3,19)20)6-12(8)21-14(13)7(2)17/h6-7H,5H2,1-4H3;5-6,16H,4H2,1-3H3.
What are the key properties of N-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)methanesulfonamide;N-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide?
N-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)methanesulfonamide;N-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide has a molecular weight of 790.50 g/mol, XLogP of 6.75, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)methanesulfonamide;N-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide is sourced from PubChem (CID 159704541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).