N,N-dimethyl-4-[5-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide

C21H20N4O3S — CID 138555662

IUPACN,N-dimethyl-4-[5-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESCc1ccc(-c2cn(-c3ccc(S(=O)(=O)N(C)C)cc3)c3nc[nH]c(=O)c23)cc1
InChIInChI=1S/C21H20N4O3S/c1-14-4-6-15(7-5-14)18-12-25(20-19(18)21(26)23-13-22-20)16-8-10-17(11-9-16)29(27,28)24(2)3/h4-13H,1-3H3,(H,22,23,26)
InChIKeySSQSLTLKWTXJTE-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.94
Rot. Bonds4

About N,N-dimethyl-4-[5-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide

N,N-dimethyl-4-[5-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (PubChem CID 138555662) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N,N-dimethyl-4-[5-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[5-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
PubChem CID138555662
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN,N-dimethyl-4-[5-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESCc1ccc(-c2cn(-c3ccc(S(=O)(=O)N(C)C)cc3)c3nc[nH]c(=O)c23)cc1
InChIInChI=1S/C21H20N4O3S/c1-14-4-6-15(7-5-14)18-12-25(20-19(18)21(26)23-13-22-20)16-8-10-17(11-9-16)29(27,28)24(2)3/h4-13H,1-3H3,(H,22,23,26)
InChIKeySSQSLTLKWTXJTE-UHFFFAOYSA-N
XLogP2.94
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[5-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-4-[5-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (CID 138555662) is N,N-dimethyl-4-[5-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[5-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-4-[5-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is Cc1ccc(-c2cn(-c3ccc(S(=O)(=O)N(C)C)cc3)c3nc[nH]c(=O)c23)cc1.
What is the InChIKey of N,N-dimethyl-4-[5-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The InChIKey is SSQSLTLKWTXJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-14-4-6-15(7-5-14)18-12-25(20-19(18)21(26)23-13-22-20)16-8-10-17(11-9-16)29(27,28)24(2)3/h4-13H,1-3H3,(H,22,23,26).
What are the key properties of N,N-dimethyl-4-[5-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
N,N-dimethyl-4-[5-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide has a molecular weight of 408.48 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[5-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is sourced from PubChem (CID 138555662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).