N-methyl-5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;6-propan-2-yl-2,3-dihydro-1H-indene-4-sulfonamide

C35H49N3O8S3 — CID 159178736

IUPACN-methyl-5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;6-propan-2-yl-2,3-dihydro-1H-indene-4-sulfonamide
SMILESCC(C)c1cc2c(c(S(N)(=O)=O)c1)CCC2.CC(C)c1cc2c(c(S(N)(=O)=O)c1)OCC2.CNS(=O)(=O)c1cc(C(C)C)cc2c1OCC2
InChIInChI=1S/C12H17NO3S.C12H17NO2S.C11H15NO3S/c1-8(2)10-6-9-4-5-16-12(9)11(7-10)17(14,15)13-3;1-8(2)10-6-9-4-3-5-11(9)12(7-10)16(13,14)15;1-7(2)9-5-8-3-4-15-11(8)10(6-9)16(12,13)14/h6-8,13H,4-5H2,1-3H3;6-8H,3-5H2,1-2H3,(H2,13,14,15);5-7H,3-4H2,1-2H3,(H2,12,13,14)
InChIKeyKMPOVFODWAGTSQ-UHFFFAOYSA-N
MW735.99 g/mol
LogP4.99
Rot. Bonds7

About N-methyl-5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;6-propan-2-yl-2,3-dihydro-1H-indene-4-sulfonamide

N-methyl-5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;6-propan-2-yl-2,3-dihydro-1H-indene-4-sulfonamide (PubChem CID 159178736) has the molecular formula C35H49N3O8S3 and a molecular weight of 735.99 g/mol. Its IUPAC name is N-methyl-5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;6-propan-2-yl-2,3-dihydro-1H-indene-4-sulfonamide.

Molecular Properties

Compound NameN-methyl-5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;6-propan-2-yl-2,3-dihydro-1H-indene-4-sulfonamide
PubChem CID159178736
Molecular FormulaC35H49N3O8S3
Molecular Weight735.99 g/mol
Exact Mass735.27
IUPAC NameN-methyl-5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;6-propan-2-yl-2,3-dihydro-1H-indene-4-sulfonamide
SMILESCC(C)c1cc2c(c(S(N)(=O)=O)c1)CCC2.CC(C)c1cc2c(c(S(N)(=O)=O)c1)OCC2.CNS(=O)(=O)c1cc(C(C)C)cc2c1OCC2
InChIInChI=1S/C12H17NO3S.C12H17NO2S.C11H15NO3S/c1-8(2)10-6-9-4-5-16-12(9)11(7-10)17(14,15)13-3;1-8(2)10-6-9-4-3-5-11(9)12(7-10)16(13,14)15;1-7(2)9-5-8-3-4-15-11(8)10(6-9)16(12,13)14/h6-8,13H,4-5H2,1-3H3;6-8H,3-5H2,1-2H3,(H2,13,14,15);5-7H,3-4H2,1-2H3,(H2,12,13,14)
InChIKeyKMPOVFODWAGTSQ-UHFFFAOYSA-N
XLogP4.99
TPSA184.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.99
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-methyl-5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;6-propan-2-yl-2,3-dihydro-1H-indene-4-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;6-propan-2-yl-2,3-dihydro-1H-indene-4-sulfonamide?
The IUPAC name of N-methyl-5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;6-propan-2-yl-2,3-dihydro-1H-indene-4-sulfonamide (CID 159178736) is N-methyl-5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;6-propan-2-yl-2,3-dihydro-1H-indene-4-sulfonamide.
What is the SMILES notation for N-methyl-5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;6-propan-2-yl-2,3-dihydro-1H-indene-4-sulfonamide?
The canonical SMILES for N-methyl-5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;6-propan-2-yl-2,3-dihydro-1H-indene-4-sulfonamide is CC(C)c1cc2c(c(S(N)(=O)=O)c1)CCC2.CC(C)c1cc2c(c(S(N)(=O)=O)c1)OCC2.CNS(=O)(=O)c1cc(C(C)C)cc2c1OCC2.
What is the InChIKey of N-methyl-5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;6-propan-2-yl-2,3-dihydro-1H-indene-4-sulfonamide?
The InChIKey is KMPOVFODWAGTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S.C12H17NO2S.C11H15NO3S/c1-8(2)10-6-9-4-5-16-12(9)11(7-10)17(14,15)13-3;1-8(2)10-6-9-4-3-5-11(9)12(7-10)16(13,14)15;1-7(2)9-5-8-3-4-15-11(8)10(6-9)16(12,13)14/h6-8,13H,4-5H2,1-3H3;6-8H,3-5H2,1-2H3,(H2,13,14,15);5-7H,3-4H2,1-2H3,(H2,12,13,14).
What are the key properties of N-methyl-5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;6-propan-2-yl-2,3-dihydro-1H-indene-4-sulfonamide?
N-methyl-5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;6-propan-2-yl-2,3-dihydro-1H-indene-4-sulfonamide has a molecular weight of 735.99 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;5-propan-2-yl-2,3-dihydro-1-benzofuran-7-sulfonamide;6-propan-2-yl-2,3-dihydro-1H-indene-4-sulfonamide is sourced from PubChem (CID 159178736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).