N-methyl-3-[[6-(3-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide

C20H19N5O2S — CID 67995956

IUPACN-methyl-3-[[6-(3-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(-c4cccc(C)c4)cc23)c1
InChIInChI=1S/C20H19N5O2S/c1-13-5-3-6-14(9-13)18-11-17-19(22-12-23-20(17)25-18)24-15-7-4-8-16(10-15)28(26,27)21-2/h3-12,21H,1-2H3,(H2,22,23,24,25)
InChIKeySPPKDDHWXPUFAA-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.59
Rot. Bonds5

About N-methyl-3-[[6-(3-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide

N-methyl-3-[[6-(3-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 67995956) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-methyl-3-[[6-(3-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[[6-(3-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID67995956
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC NameN-methyl-3-[[6-(3-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(-c4cccc(C)c4)cc23)c1
InChIInChI=1S/C20H19N5O2S/c1-13-5-3-6-14(9-13)18-11-17-19(22-12-23-20(17)25-18)24-15-7-4-8-16(10-15)28(26,27)21-2/h3-12,21H,1-2H3,(H2,22,23,24,25)
InChIKeySPPKDDHWXPUFAA-UHFFFAOYSA-N
XLogP3.59
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[6-(3-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-methyl-3-[[6-(3-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide (CID 67995956) is N-methyl-3-[[6-(3-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-[[6-(3-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-methyl-3-[[6-(3-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(-c4cccc(C)c4)cc23)c1.
What is the InChIKey of N-methyl-3-[[6-(3-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is SPPKDDHWXPUFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-13-5-3-6-14(9-13)18-11-17-19(22-12-23-20(17)25-18)24-15-7-4-8-16(10-15)28(26,27)21-2/h3-12,21H,1-2H3,(H2,22,23,24,25).
What are the key properties of N-methyl-3-[[6-(3-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?
N-methyl-3-[[6-(3-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 393.47 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[6-(3-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 67995956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).