3,4-dichloro-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide

C24H24Cl2N4O2S — CID 155517959

IUPAC3,4-dichloro-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCNCCCc1ccc(-c2cnc3[nH]ccc3c2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H24Cl2N4O2S/c25-22-8-7-21(15-23(22)26)33(31,32)30-13-12-27-10-1-2-17-3-5-18(6-4-17)20-14-19-9-11-28-24(19)29-16-20/h3-9,11,14-16,27,30H,1-2,10,12-13H2,(H,28,29)
InChIKeyPLZPWZFBCQPNLY-UHFFFAOYSA-N
MW503.46 g/mol
LogP5.04
Rot. Bonds10

About 3,4-dichloro-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide

3,4-dichloro-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide (PubChem CID 155517959) has the molecular formula C24H24Cl2N4O2S and a molecular weight of 503.46 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide
PubChem CID155517959
Molecular FormulaC24H24Cl2N4O2S
Molecular Weight503.46 g/mol
Exact Mass502.10
IUPAC Name3,4-dichloro-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCNCCCc1ccc(-c2cnc3[nH]ccc3c2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H24Cl2N4O2S/c25-22-8-7-21(15-23(22)26)33(31,32)30-13-12-27-10-1-2-17-3-5-18(6-4-17)20-14-19-9-11-28-24(19)29-16-20/h3-9,11,14-16,27,30H,1-2,10,12-13H2,(H,28,29)
InChIKeyPLZPWZFBCQPNLY-UHFFFAOYSA-N
XLogP5.04
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.46
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide (CID 155517959) is 3,4-dichloro-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide is O=S(=O)(NCCNCCCc1ccc(-c2cnc3[nH]ccc3c2)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide?
The InChIKey is PLZPWZFBCQPNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4O2S/c25-22-8-7-21(15-23(22)26)33(31,32)30-13-12-27-10-1-2-17-3-5-18(6-4-17)20-14-19-9-11-28-24(19)29-16-20/h3-9,11,14-16,27,30H,1-2,10,12-13H2,(H,28,29).
What are the key properties of 3,4-dichloro-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide?
3,4-dichloro-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide has a molecular weight of 503.46 g/mol, XLogP of 5.04, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 155517959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).