N-(1,3-benzodioxol-5-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide

C20H16N4O4S — CID 117078222

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(-c2ncnc3[nH]ccc23)cc1
InChIInChI=1S/C20H16N4O4S/c25-29(26,24-10-13-1-6-17-18(9-13)28-12-27-17)15-4-2-14(3-5-15)19-16-7-8-21-20(16)23-11-22-19/h1-9,11,24H,10,12H2,(H,21,22,23)
InChIKeyQBIILGZYJHWBBM-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.83
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide (PubChem CID 117078222) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide
PubChem CID117078222
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(-c2ncnc3[nH]ccc23)cc1
InChIInChI=1S/C20H16N4O4S/c25-29(26,24-10-13-1-6-17-18(9-13)28-12-27-17)15-4-2-14(3-5-15)19-16-7-8-21-20(16)23-11-22-19/h1-9,11,24H,10,12H2,(H,21,22,23)
InChIKeyQBIILGZYJHWBBM-UHFFFAOYSA-N
XLogP2.83
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide
CID 117078224
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide
CID 171432418
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide
CID 171432447
N-(1,3-benzodioxol-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 99621533
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
CID 741468
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide
CID 22583083
N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide
CID 19680671
4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzenesulfinic acid
CID 130460984
N-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 39439652

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide (CID 117078222) is N-(1,3-benzodioxol-5-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide is O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(-c2ncnc3[nH]ccc23)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide?
The InChIKey is QBIILGZYJHWBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S/c25-29(26,24-10-13-1-6-17-18(9-13)28-12-27-17)15-4-2-14(3-5-15)19-16-7-8-21-20(16)23-11-22-19/h1-9,11,24H,10,12H2,(H,21,22,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide has a molecular weight of 408.44 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 117078222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).