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

C24H24N4O3S — CID 155559093

IUPACN-[2-(benzenesulfonamido)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
SMILESO=C(CCc1ccc(-c2cnc3[nH]ccc3c2)cc1)NCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H24N4O3S/c29-23(25-14-15-28-32(30,31)22-4-2-1-3-5-22)11-8-18-6-9-19(10-7-18)21-16-20-12-13-26-24(20)27-17-21/h1-7,9-10,12-13,16-17,28H,8,11,14-15H2,(H,25,29)(H,26,27)
InChIKeyLSFUYDDDSYMIOU-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.26
Rot. Bonds9

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

N-[2-(benzenesulfonamido)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide (PubChem CID 155559093) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-[2-(benzenesulfonamido)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonamido)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
PubChem CID155559093
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC NameN-[2-(benzenesulfonamido)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
SMILESO=C(CCc1ccc(-c2cnc3[nH]ccc3c2)cc1)NCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H24N4O3S/c29-23(25-14-15-28-32(30,31)22-4-2-1-3-5-22)11-8-18-6-9-19(10-7-18)21-16-20-12-13-26-24(20)27-17-21/h1-7,9-10,12-13,16-17,28H,8,11,14-15H2,(H,25,29)(H,26,27)
InChIKeyLSFUYDDDSYMIOU-UHFFFAOYSA-N
XLogP3.26
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.26
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-(benzenesulfonamido)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide?
The IUPAC name of N-[2-(benzenesulfonamido)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide (CID 155559093) is N-[2-(benzenesulfonamido)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide.
What is the SMILES notation for N-[2-(benzenesulfonamido)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide?
The canonical SMILES for N-[2-(benzenesulfonamido)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide is O=C(CCc1ccc(-c2cnc3[nH]ccc3c2)cc1)NCCNS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-(benzenesulfonamido)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide?
The InChIKey is LSFUYDDDSYMIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c29-23(25-14-15-28-32(30,31)22-4-2-1-3-5-22)11-8-18-6-9-19(10-7-18)21-16-20-12-13-26-24(20)27-17-21/h1-7,9-10,12-13,16-17,28H,8,11,14-15H2,(H,25,29)(H,26,27).
What are the key properties of N-[2-(benzenesulfonamido)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide?
N-[2-(benzenesulfonamido)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide has a molecular weight of 448.55 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonamido)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide is sourced from PubChem (CID 155559093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).