N-[2-[(3,4-dichlorophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide

C24H22Cl2N4O3S — CID 155512568

IUPACN-[2-[(3,4-dichlorophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
SMILESO=C(CCc1ccc(-c2cnc3[nH]ccc3c2)cc1)NCCNS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H22Cl2N4O3S/c25-21-7-6-20(14-22(21)26)34(32,33)30-12-11-27-23(31)8-3-16-1-4-17(5-2-16)19-13-18-9-10-28-24(18)29-15-19/h1-2,4-7,9-10,13-15,30H,3,8,11-12H2,(H,27,31)(H,28,29)
InChIKeyLQMSDUOEQAWTFX-UHFFFAOYSA-N
MW517.44 g/mol
LogP4.56
Rot. Bonds9

About N-[2-[(3,4-dichlorophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide

N-[2-[(3,4-dichlorophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide (PubChem CID 155512568) has the molecular formula C24H22Cl2N4O3S and a molecular weight of 517.44 g/mol. Its IUPAC name is N-[2-[(3,4-dichlorophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide.

Molecular Properties

Compound NameN-[2-[(3,4-dichlorophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
PubChem CID155512568
Molecular FormulaC24H22Cl2N4O3S
Molecular Weight517.44 g/mol
Exact Mass516.08
IUPAC NameN-[2-[(3,4-dichlorophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
SMILESO=C(CCc1ccc(-c2cnc3[nH]ccc3c2)cc1)NCCNS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H22Cl2N4O3S/c25-21-7-6-20(14-22(21)26)34(32,33)30-12-11-27-23(31)8-3-16-1-4-17(5-2-16)19-13-18-9-10-28-24(18)29-15-19/h1-2,4-7,9-10,13-15,30H,3,8,11-12H2,(H,27,31)(H,28,29)
InChIKeyLQMSDUOEQAWTFX-UHFFFAOYSA-N
XLogP4.56
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.44
LogP ≤ 54.56
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 N-[2-[(3,4-dichlorophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide?
The IUPAC name of N-[2-[(3,4-dichlorophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide (CID 155512568) is N-[2-[(3,4-dichlorophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide.
What is the SMILES notation for N-[2-[(3,4-dichlorophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide?
The canonical SMILES for N-[2-[(3,4-dichlorophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide is O=C(CCc1ccc(-c2cnc3[nH]ccc3c2)cc1)NCCNS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-[(3,4-dichlorophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide?
The InChIKey is LQMSDUOEQAWTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O3S/c25-21-7-6-20(14-22(21)26)34(32,33)30-12-11-27-23(31)8-3-16-1-4-17(5-2-16)19-13-18-9-10-28-24(18)29-15-19/h1-2,4-7,9-10,13-15,30H,3,8,11-12H2,(H,27,31)(H,28,29).
What are the key properties of N-[2-[(3,4-dichlorophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide?
N-[2-[(3,4-dichlorophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide has a molecular weight of 517.44 g/mol, XLogP of 4.56, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4-dichlorophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide is sourced from PubChem (CID 155512568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).