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

C18H22N6O2S — CID 54675448

IUPACN-methyl-4-piperidin-1-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCCCC2)c(Nc2ncnc3[nH]ccc23)c1
InChIInChI=1S/C18H22N6O2S/c1-19-27(25,26)13-5-6-16(24-9-3-2-4-10-24)15(11-13)23-18-14-7-8-20-17(14)21-12-22-18/h5-8,11-12,19H,2-4,9-10H2,1H3,(H2,20,21,22,23)
InChIKeyASWIEHIDCAGCQR-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.60
Rot. Bonds5

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

N-methyl-4-piperidin-1-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide (PubChem CID 54675448) has the molecular formula C18H22N6O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-methyl-4-piperidin-1-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-piperidin-1-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
PubChem CID54675448
Molecular FormulaC18H22N6O2S
Molecular Weight386.48 g/mol
Exact Mass386.15
IUPAC NameN-methyl-4-piperidin-1-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCCCC2)c(Nc2ncnc3[nH]ccc23)c1
InChIInChI=1S/C18H22N6O2S/c1-19-27(25,26)13-5-6-16(24-9-3-2-4-10-24)15(11-13)23-18-14-7-8-20-17(14)21-12-22-18/h5-8,11-12,19H,2-4,9-10H2,1H3,(H2,20,21,22,23)
InChIKeyASWIEHIDCAGCQR-UHFFFAOYSA-N
XLogP2.60
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-piperidin-1-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The IUPAC name of N-methyl-4-piperidin-1-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide (CID 54675448) is N-methyl-4-piperidin-1-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide.
What is the SMILES notation for N-methyl-4-piperidin-1-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The canonical SMILES for N-methyl-4-piperidin-1-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCCCC2)c(Nc2ncnc3[nH]ccc23)c1.
What is the InChIKey of N-methyl-4-piperidin-1-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The InChIKey is ASWIEHIDCAGCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S/c1-19-27(25,26)13-5-6-16(24-9-3-2-4-10-24)15(11-13)23-18-14-7-8-20-17(14)21-12-22-18/h5-8,11-12,19H,2-4,9-10H2,1H3,(H2,20,21,22,23).
What are the key properties of N-methyl-4-piperidin-1-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
N-methyl-4-piperidin-1-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide has a molecular weight of 386.48 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-piperidin-1-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide is sourced from PubChem (CID 54675448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).