N-[[5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-1,3-benzoxazol-2-yl]methyl]methanesulfonamide

C23H20N4O5S — CID 118093788

IUPACN-[[5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-1,3-benzoxazol-2-yl]methyl]methanesulfonamide
SMILESCn1cc(-c2ccc3oc(CNS(C)(=O)=O)nc3c2Oc2ccccc2)c2cc[nH]c2c1=O
InChIInChI=1S/C23H20N4O5S/c1-27-13-17(15-10-11-24-20(15)23(27)28)16-8-9-18-21(22(16)31-14-6-4-3-5-7-14)26-19(32-18)12-25-33(2,29)30/h3-11,13,24-25H,12H2,1-2H3
InChIKeyVQBRCLBKAXDKSR-UHFFFAOYSA-N
MW464.50 g/mol
LogP3.52
Rot. Bonds6

About N-[[5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-1,3-benzoxazol-2-yl]methyl]methanesulfonamide

N-[[5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-1,3-benzoxazol-2-yl]methyl]methanesulfonamide (PubChem CID 118093788) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is N-[[5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-1,3-benzoxazol-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-1,3-benzoxazol-2-yl]methyl]methanesulfonamide
PubChem CID118093788
Molecular FormulaC23H20N4O5S
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC NameN-[[5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-1,3-benzoxazol-2-yl]methyl]methanesulfonamide
SMILESCn1cc(-c2ccc3oc(CNS(C)(=O)=O)nc3c2Oc2ccccc2)c2cc[nH]c2c1=O
InChIInChI=1S/C23H20N4O5S/c1-27-13-17(15-10-11-24-20(15)23(27)28)16-8-9-18-21(22(16)31-14-6-4-3-5-7-14)26-19(32-18)12-25-33(2,29)30/h3-11,13,24-25H,12H2,1-2H3
InChIKeyVQBRCLBKAXDKSR-UHFFFAOYSA-N
XLogP3.52
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-1,3-benzoxazol-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-1,3-benzoxazol-2-yl]methyl]methanesulfonamide (CID 118093788) is N-[[5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-1,3-benzoxazol-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-1,3-benzoxazol-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-1,3-benzoxazol-2-yl]methyl]methanesulfonamide is Cn1cc(-c2ccc3oc(CNS(C)(=O)=O)nc3c2Oc2ccccc2)c2cc[nH]c2c1=O.
What is the InChIKey of N-[[5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-1,3-benzoxazol-2-yl]methyl]methanesulfonamide?
The InChIKey is VQBRCLBKAXDKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5S/c1-27-13-17(15-10-11-24-20(15)23(27)28)16-8-9-18-21(22(16)31-14-6-4-3-5-7-14)26-19(32-18)12-25-33(2,29)30/h3-11,13,24-25H,12H2,1-2H3.
What are the key properties of N-[[5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-1,3-benzoxazol-2-yl]methyl]methanesulfonamide?
N-[[5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-1,3-benzoxazol-2-yl]methyl]methanesulfonamide has a molecular weight of 464.50 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-1,3-benzoxazol-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 118093788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).