N-[2-[2-(2-methoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]-2-methylpropyl]methanesulfonamide

C20H25N3O4S2 — CID 19840430

IUPACN-[2-[2-(2-methoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]-2-methylpropyl]methanesulfonamide
SMILESCOc1cc(S(C)=O)ccc1-c1nc2ccc(C(C)(C)CNS(C)(=O)=O)cc2[nH]1
InChIInChI=1S/C20H25N3O4S2/c1-20(2,12-21-29(5,25)26)13-6-9-16-17(10-13)23-19(22-16)15-8-7-14(28(4)24)11-18(15)27-3/h6-11,21H,12H2,1-5H3,(H,22,23)
InChIKeyURHOBTSABZTEFW-UHFFFAOYSA-N
MW435.57 g/mol
LogP2.80
Rot. Bonds7

About N-[2-[2-(2-methoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]-2-methylpropyl]methanesulfonamide

N-[2-[2-(2-methoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]-2-methylpropyl]methanesulfonamide (PubChem CID 19840430) has the molecular formula C20H25N3O4S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[2-[2-(2-methoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]-2-methylpropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(2-methoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]-2-methylpropyl]methanesulfonamide
PubChem CID19840430
Molecular FormulaC20H25N3O4S2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC NameN-[2-[2-(2-methoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]-2-methylpropyl]methanesulfonamide
SMILESCOc1cc(S(C)=O)ccc1-c1nc2ccc(C(C)(C)CNS(C)(=O)=O)cc2[nH]1
InChIInChI=1S/C20H25N3O4S2/c1-20(2,12-21-29(5,25)26)13-6-9-16-17(10-13)23-19(22-16)15-8-7-14(28(4)24)11-18(15)27-3/h6-11,21H,12H2,1-5H3,(H,22,23)
InChIKeyURHOBTSABZTEFW-UHFFFAOYSA-N
XLogP2.80
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-methoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]-2-methylpropyl]methanesulfonamide?
The IUPAC name of N-[2-[2-(2-methoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]-2-methylpropyl]methanesulfonamide (CID 19840430) is N-[2-[2-(2-methoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]-2-methylpropyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-(2-methoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]-2-methylpropyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-(2-methoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]-2-methylpropyl]methanesulfonamide is COc1cc(S(C)=O)ccc1-c1nc2ccc(C(C)(C)CNS(C)(=O)=O)cc2[nH]1.
What is the InChIKey of N-[2-[2-(2-methoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]-2-methylpropyl]methanesulfonamide?
The InChIKey is URHOBTSABZTEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S2/c1-20(2,12-21-29(5,25)26)13-6-9-16-17(10-13)23-19(22-16)15-8-7-14(28(4)24)11-18(15)27-3/h6-11,21H,12H2,1-5H3,(H,22,23).
What are the key properties of N-[2-[2-(2-methoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]-2-methylpropyl]methanesulfonamide?
N-[2-[2-(2-methoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]-2-methylpropyl]methanesulfonamide has a molecular weight of 435.57 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-methoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]-2-methylpropyl]methanesulfonamide is sourced from PubChem (CID 19840430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).