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

C21H20N4O3S — CID 135949441

IUPACN,N-dimethyl-4-[7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide
SMILESCc1ccc(-n2cc(-c3ccc(S(=O)(=O)N(C)C)cc3)c3c(=O)[nH]cnc32)cc1
InChIInChI=1S/C21H20N4O3S/c1-14-4-8-16(9-5-14)25-12-18(19-20(25)22-13-23-21(19)26)15-6-10-17(11-7-15)29(27,28)24(2)3/h4-13H,1-3H3,(H,22,23,26)
InChIKeyFVHVQDXIYZAUFN-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.94
Rot. Bonds4

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

N,N-dimethyl-4-[7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide (PubChem CID 135949441) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N,N-dimethyl-4-[7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide
PubChem CID135949441
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN,N-dimethyl-4-[7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide
SMILESCc1ccc(-n2cc(-c3ccc(S(=O)(=O)N(C)C)cc3)c3c(=O)[nH]cnc32)cc1
InChIInChI=1S/C21H20N4O3S/c1-14-4-8-16(9-5-14)25-12-18(19-20(25)22-13-23-21(19)26)15-6-10-17(11-7-15)29(27,28)24(2)3/h4-13H,1-3H3,(H,22,23,26)
InChIKeyFVHVQDXIYZAUFN-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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Related Compounds

N,N-dimethyl-4-[5-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 138555662
4-[3-amino-4-imino-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
CID 25213218
5-(3-methylphenyl)-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 158755059
7-(4-iodophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135419385
4-[5-amino-4-cyano-1-(4-methylphenyl)pyrrol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 25216395
5-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 138556020
5-[4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 155247476
7-(4-fluorophenyl)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146671456
5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146671191
5-(4-bromophenyl)-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146674053
5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146671088
ethenamine;5-(4-fluorophenyl)-7-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methanethiol
CID 142556275

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-4-[7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide (CID 135949441) is N,N-dimethyl-4-[7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-4-[7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide is Cc1ccc(-n2cc(-c3ccc(S(=O)(=O)N(C)C)cc3)c3c(=O)[nH]cnc32)cc1.
What is the InChIKey of N,N-dimethyl-4-[7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide?
The InChIKey is FVHVQDXIYZAUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-14-4-8-16(9-5-14)25-12-18(19-20(25)22-13-23-21(19)26)15-6-10-17(11-7-15)29(27,28)24(2)3/h4-13H,1-3H3,(H,22,23,26).
What are the key properties of N,N-dimethyl-4-[7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide?
N,N-dimethyl-4-[7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-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-[7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide is sourced from PubChem (CID 135949441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).