7-[(3-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

C22H17N7O7S — CID 59802526

IUPAC7-[(3-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4c(NS(=O)(=O)c5cccc([N+](=O)[O-])c5)c[nH]c34)cc2N1
InChIInChI=1S/C22H17N7O7S/c30-18-10-36-17-5-4-12(6-15(17)27-18)8-24-22(31)21-20-19(25-11-26-21)16(9-23-20)28-37(34,35)14-3-1-2-13(7-14)29(32)33/h1-7,9,11,23,28H,8,10H2,(H,24,31)(H,27,30)
InChIKeyBPJRBWRQUKPCFO-UHFFFAOYSA-N
MW523.49 g/mol
LogP1.93
Rot. Bonds7

About 7-[(3-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

7-[(3-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 59802526) has the molecular formula C22H17N7O7S and a molecular weight of 523.49 g/mol. Its IUPAC name is 7-[(3-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name7-[(3-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID59802526
Molecular FormulaC22H17N7O7S
Molecular Weight523.49 g/mol
Exact Mass523.09
IUPAC Name7-[(3-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4c(NS(=O)(=O)c5cccc([N+](=O)[O-])c5)c[nH]c34)cc2N1
InChIInChI=1S/C22H17N7O7S/c30-18-10-36-17-5-4-12(6-15(17)27-18)8-24-22(31)21-20-19(25-11-26-21)16(9-23-20)28-37(34,35)14-3-1-2-13(7-14)29(32)33/h1-7,9,11,23,28H,8,10H2,(H,24,31)(H,27,30)
InChIKeyBPJRBWRQUKPCFO-UHFFFAOYSA-N
XLogP1.93
TPSA198.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.49
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of 7-[(3-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 59802526) is 7-[(3-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 7-[(3-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for 7-[(3-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is O=C1COc2ccc(CNC(=O)c3ncnc4c(NS(=O)(=O)c5cccc([N+](=O)[O-])c5)c[nH]c34)cc2N1.
What is the InChIKey of 7-[(3-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is BPJRBWRQUKPCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O7S/c30-18-10-36-17-5-4-12(6-15(17)27-18)8-24-22(31)21-20-19(25-11-26-21)16(9-23-20)28-37(34,35)14-3-1-2-13(7-14)29(32)33/h1-7,9,11,23,28H,8,10H2,(H,24,31)(H,27,30).
What are the key properties of 7-[(3-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
7-[(3-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 523.49 g/mol, XLogP of 1.93, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 59802526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).