5-[2-amino-3-[(1R)-1-phenylethyl]benzimidazol-5-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide

C25H29N5O3S — CID 71116795

IUPAC5-[2-amino-3-[(1R)-1-phenylethyl]benzimidazol-5-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(-c2ccc3nc(N)n([C@H](C)c4ccccc4)c3c2)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C25H29N5O3S/c1-16(17-9-7-6-8-10-17)30-21-13-18(11-12-20(21)28-24(30)26)19-14-22(23(33-5)27-15-19)34(31,32)29-25(2,3)4/h6-16,29H,1-5H3,(H2,26,28)/t16-/m1/s1
InChIKeyBVAFUXOQWZLZCZ-MRXNPFEDSA-N
MW479.61 g/mol
LogP4.38
Rot. Bonds6

About 5-[2-amino-3-[(1R)-1-phenylethyl]benzimidazol-5-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide

5-[2-amino-3-[(1R)-1-phenylethyl]benzimidazol-5-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide (PubChem CID 71116795) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 5-[2-amino-3-[(1R)-1-phenylethyl]benzimidazol-5-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[2-amino-3-[(1R)-1-phenylethyl]benzimidazol-5-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide
PubChem CID71116795
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name5-[2-amino-3-[(1R)-1-phenylethyl]benzimidazol-5-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(-c2ccc3nc(N)n([C@H](C)c4ccccc4)c3c2)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C25H29N5O3S/c1-16(17-9-7-6-8-10-17)30-21-13-18(11-12-20(21)28-24(30)26)19-14-22(23(33-5)27-15-19)34(31,32)29-25(2,3)4/h6-16,29H,1-5H3,(H2,26,28)/t16-/m1/s1
InChIKeyBVAFUXOQWZLZCZ-MRXNPFEDSA-N
XLogP4.38
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-3-[(1R)-1-phenylethyl]benzimidazol-5-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-[2-amino-3-[(1R)-1-phenylethyl]benzimidazol-5-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide (CID 71116795) is 5-[2-amino-3-[(1R)-1-phenylethyl]benzimidazol-5-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-[2-amino-3-[(1R)-1-phenylethyl]benzimidazol-5-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-[2-amino-3-[(1R)-1-phenylethyl]benzimidazol-5-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide is COc1ncc(-c2ccc3nc(N)n([C@H](C)c4ccccc4)c3c2)cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of 5-[2-amino-3-[(1R)-1-phenylethyl]benzimidazol-5-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide?
The InChIKey is BVAFUXOQWZLZCZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-16(17-9-7-6-8-10-17)30-21-13-18(11-12-20(21)28-24(30)26)19-14-22(23(33-5)27-15-19)34(31,32)29-25(2,3)4/h6-16,29H,1-5H3,(H2,26,28)/t16-/m1/s1.
What are the key properties of 5-[2-amino-3-[(1R)-1-phenylethyl]benzimidazol-5-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide?
5-[2-amino-3-[(1R)-1-phenylethyl]benzimidazol-5-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide has a molecular weight of 479.61 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-3-[(1R)-1-phenylethyl]benzimidazol-5-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 71116795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).