N-[(2S)-1-[(1S)-1-cyano-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide

C26H29N3O4S — CID 11248617

IUPACN-[(2S)-1-[(1S)-1-cyano-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide
SMILESCc1c(C)c(S(=O)(=O)N[C@@H](C)C(=O)N2C=Cc3ccccc3[C@H]2C#N)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C26H29N3O4S/c1-15-16(2)24(17(3)21-13-26(5,6)33-23(15)21)34(31,32)28-18(4)25(30)29-12-11-19-9-7-8-10-20(19)22(29)14-27/h7-12,18,22,28H,13H2,1-6H3/t18-,22+/m0/s1
InChIKeyPHWPPYYYNSPCIC-PGRDOPGGSA-N
MW479.60 g/mol
LogP4.07
Rot. Bonds4

About N-[(2S)-1-[(1S)-1-cyano-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide

N-[(2S)-1-[(1S)-1-cyano-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide (PubChem CID 11248617) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is N-[(2S)-1-[(1S)-1-cyano-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1S)-1-cyano-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide
PubChem CID11248617
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC NameN-[(2S)-1-[(1S)-1-cyano-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide
SMILESCc1c(C)c(S(=O)(=O)N[C@@H](C)C(=O)N2C=Cc3ccccc3[C@H]2C#N)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C26H29N3O4S/c1-15-16(2)24(17(3)21-13-26(5,6)33-23(15)21)34(31,32)28-18(4)25(30)29-12-11-19-9-7-8-10-20(19)22(29)14-27/h7-12,18,22,28H,13H2,1-6H3/t18-,22+/m0/s1
InChIKeyPHWPPYYYNSPCIC-PGRDOPGGSA-N
XLogP4.07
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[(1S)-1-cyano-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1S)-1-cyano-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide?
The IUPAC name of N-[(2S)-1-[(1S)-1-cyano-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide (CID 11248617) is N-[(2S)-1-[(1S)-1-cyano-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide.
What is the SMILES notation for N-[(2S)-1-[(1S)-1-cyano-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide?
The canonical SMILES for N-[(2S)-1-[(1S)-1-cyano-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide is Cc1c(C)c(S(=O)(=O)N[C@@H](C)C(=O)N2C=Cc3ccccc3[C@H]2C#N)c(C)c2c1OC(C)(C)C2.
What is the InChIKey of N-[(2S)-1-[(1S)-1-cyano-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide?
The InChIKey is PHWPPYYYNSPCIC-PGRDOPGGSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-15-16(2)24(17(3)21-13-26(5,6)33-23(15)21)34(31,32)28-18(4)25(30)29-12-11-19-9-7-8-10-20(19)22(29)14-27/h7-12,18,22,28H,13H2,1-6H3/t18-,22+/m0/s1.
What are the key properties of N-[(2S)-1-[(1S)-1-cyano-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide?
N-[(2S)-1-[(1S)-1-cyano-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide has a molecular weight of 479.60 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1S)-1-cyano-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 11248617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).