5-[2-amino-3-[[2-(dimethylamino)oxan-4-yl]methyl]benzimidazol-5-yl]-2-methoxy-N-phenylpyridine-3-sulfonamide

C27H32N6O4S — CID 71475819

IUPAC5-[2-amino-3-[[2-(dimethylamino)oxan-4-yl]methyl]benzimidazol-5-yl]-2-methoxy-N-phenylpyridine-3-sulfonamide
SMILESCOc1ncc(-c2ccc3nc(N)n(CC4CCOC(N(C)C)C4)c3c2)cc1S(=O)(=O)Nc1ccccc1
InChIInChI=1S/C27H32N6O4S/c1-32(2)25-13-18(11-12-37-25)17-33-23-14-19(9-10-22(23)30-27(33)28)20-15-24(26(36-3)29-16-20)38(34,35)31-21-7-5-4-6-8-21/h4-10,14-16,18,25,31H,11-13,17H2,1-3H3,(H2,28,30)
InChIKeyNGEWDTWRGIEFIA-UHFFFAOYSA-N
MW536.66 g/mol
LogP3.80
Rot. Bonds8

About 5-[2-amino-3-[[2-(dimethylamino)oxan-4-yl]methyl]benzimidazol-5-yl]-2-methoxy-N-phenylpyridine-3-sulfonamide

5-[2-amino-3-[[2-(dimethylamino)oxan-4-yl]methyl]benzimidazol-5-yl]-2-methoxy-N-phenylpyridine-3-sulfonamide (PubChem CID 71475819) has the molecular formula C27H32N6O4S and a molecular weight of 536.66 g/mol. Its IUPAC name is 5-[2-amino-3-[[2-(dimethylamino)oxan-4-yl]methyl]benzimidazol-5-yl]-2-methoxy-N-phenylpyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[2-amino-3-[[2-(dimethylamino)oxan-4-yl]methyl]benzimidazol-5-yl]-2-methoxy-N-phenylpyridine-3-sulfonamide
PubChem CID71475819
Molecular FormulaC27H32N6O4S
Molecular Weight536.66 g/mol
Exact Mass536.22
IUPAC Name5-[2-amino-3-[[2-(dimethylamino)oxan-4-yl]methyl]benzimidazol-5-yl]-2-methoxy-N-phenylpyridine-3-sulfonamide
SMILESCOc1ncc(-c2ccc3nc(N)n(CC4CCOC(N(C)C)C4)c3c2)cc1S(=O)(=O)Nc1ccccc1
InChIInChI=1S/C27H32N6O4S/c1-32(2)25-13-18(11-12-37-25)17-33-23-14-19(9-10-22(23)30-27(33)28)20-15-24(26(36-3)29-16-20)38(34,35)31-21-7-5-4-6-8-21/h4-10,14-16,18,25,31H,11-13,17H2,1-3H3,(H2,28,30)
InChIKeyNGEWDTWRGIEFIA-UHFFFAOYSA-N
XLogP3.80
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.66
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-3-[[2-(dimethylamino)oxan-4-yl]methyl]benzimidazol-5-yl]-2-methoxy-N-phenylpyridine-3-sulfonamide?
The IUPAC name of 5-[2-amino-3-[[2-(dimethylamino)oxan-4-yl]methyl]benzimidazol-5-yl]-2-methoxy-N-phenylpyridine-3-sulfonamide (CID 71475819) is 5-[2-amino-3-[[2-(dimethylamino)oxan-4-yl]methyl]benzimidazol-5-yl]-2-methoxy-N-phenylpyridine-3-sulfonamide.
What is the SMILES notation for 5-[2-amino-3-[[2-(dimethylamino)oxan-4-yl]methyl]benzimidazol-5-yl]-2-methoxy-N-phenylpyridine-3-sulfonamide?
The canonical SMILES for 5-[2-amino-3-[[2-(dimethylamino)oxan-4-yl]methyl]benzimidazol-5-yl]-2-methoxy-N-phenylpyridine-3-sulfonamide is COc1ncc(-c2ccc3nc(N)n(CC4CCOC(N(C)C)C4)c3c2)cc1S(=O)(=O)Nc1ccccc1.
What is the InChIKey of 5-[2-amino-3-[[2-(dimethylamino)oxan-4-yl]methyl]benzimidazol-5-yl]-2-methoxy-N-phenylpyridine-3-sulfonamide?
The InChIKey is NGEWDTWRGIEFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4S/c1-32(2)25-13-18(11-12-37-25)17-33-23-14-19(9-10-22(23)30-27(33)28)20-15-24(26(36-3)29-16-20)38(34,35)31-21-7-5-4-6-8-21/h4-10,14-16,18,25,31H,11-13,17H2,1-3H3,(H2,28,30).
What are the key properties of 5-[2-amino-3-[[2-(dimethylamino)oxan-4-yl]methyl]benzimidazol-5-yl]-2-methoxy-N-phenylpyridine-3-sulfonamide?
5-[2-amino-3-[[2-(dimethylamino)oxan-4-yl]methyl]benzimidazol-5-yl]-2-methoxy-N-phenylpyridine-3-sulfonamide has a molecular weight of 536.66 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-3-[[2-(dimethylamino)oxan-4-yl]methyl]benzimidazol-5-yl]-2-methoxy-N-phenylpyridine-3-sulfonamide is sourced from PubChem (CID 71475819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).