4-(4,4-dimethylpiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide

C20H26N6O2S — CID 70648691

IUPAC4-(4,4-dimethylpiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCC(C)(C)CC2)c(Nc2ncnc3[nH]ccc23)c1
InChIInChI=1S/C20H26N6O2S/c1-20(2)7-10-26(11-8-20)17-5-4-14(29(27,28)21-3)12-16(17)25-19-15-6-9-22-18(15)23-13-24-19/h4-6,9,12-13,21H,7-8,10-11H2,1-3H3,(H2,22,23,24,25)
InChIKeyWTHRZGPXXHXQPF-UHFFFAOYSA-N
MW414.54 g/mol
LogP3.24
Rot. Bonds5

About 4-(4,4-dimethylpiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide

4-(4,4-dimethylpiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide (PubChem CID 70648691) has the molecular formula C20H26N6O2S and a molecular weight of 414.54 g/mol. Its IUPAC name is 4-(4,4-dimethylpiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide.

Molecular Properties

Compound Name4-(4,4-dimethylpiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
PubChem CID70648691
Molecular FormulaC20H26N6O2S
Molecular Weight414.54 g/mol
Exact Mass414.18
IUPAC Name4-(4,4-dimethylpiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCC(C)(C)CC2)c(Nc2ncnc3[nH]ccc23)c1
InChIInChI=1S/C20H26N6O2S/c1-20(2)7-10-26(11-8-20)17-5-4-14(29(27,28)21-3)12-16(17)25-19-15-6-9-22-18(15)23-13-24-19/h4-6,9,12-13,21H,7-8,10-11H2,1-3H3,(H2,22,23,24,25)
InChIKeyWTHRZGPXXHXQPF-UHFFFAOYSA-N
XLogP3.24
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylpiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The IUPAC name of 4-(4,4-dimethylpiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide (CID 70648691) is 4-(4,4-dimethylpiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide.
What is the SMILES notation for 4-(4,4-dimethylpiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The canonical SMILES for 4-(4,4-dimethylpiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCC(C)(C)CC2)c(Nc2ncnc3[nH]ccc23)c1.
What is the InChIKey of 4-(4,4-dimethylpiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The InChIKey is WTHRZGPXXHXQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2S/c1-20(2)7-10-26(11-8-20)17-5-4-14(29(27,28)21-3)12-16(17)25-19-15-6-9-22-18(15)23-13-24-19/h4-6,9,12-13,21H,7-8,10-11H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 4-(4,4-dimethylpiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
4-(4,4-dimethylpiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide has a molecular weight of 414.54 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylpiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide is sourced from PubChem (CID 70648691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).