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

C25H26N4O3S — CID 155559170

IUPACN-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)CCc2ccc(-c3cnc4[nH]ccc4c3)cc2)cc1
InChIInChI=1S/C25H26N4O3S/c1-18-2-9-23(10-3-18)33(31,32)29-15-14-26-24(30)11-6-19-4-7-20(8-5-19)22-16-21-12-13-27-25(21)28-17-22/h2-5,7-10,12-13,16-17,29H,6,11,14-15H2,1H3,(H,26,30)(H,27,28)
InChIKeyBRIVRANKZZWLFA-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.57
Rot. Bonds9

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

N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide (PubChem CID 155559170) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide.

Molecular Properties

Compound NameN-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
PubChem CID155559170
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC NameN-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)CCc2ccc(-c3cnc4[nH]ccc4c3)cc2)cc1
InChIInChI=1S/C25H26N4O3S/c1-18-2-9-23(10-3-18)33(31,32)29-15-14-26-24(30)11-6-19-4-7-20(8-5-19)22-16-21-12-13-27-25(21)28-17-22/h2-5,7-10,12-13,16-17,29H,6,11,14-15H2,1H3,(H,26,30)(H,27,28)
InChIKeyBRIVRANKZZWLFA-UHFFFAOYSA-N
XLogP3.57
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.57
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-[(4-methylphenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide?
The IUPAC name of N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide (CID 155559170) is N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide.
What is the SMILES notation for N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide?
The canonical SMILES for N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide is Cc1ccc(S(=O)(=O)NCCNC(=O)CCc2ccc(-c3cnc4[nH]ccc4c3)cc2)cc1.
What is the InChIKey of N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide?
The InChIKey is BRIVRANKZZWLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-18-2-9-23(10-3-18)33(31,32)29-15-14-26-24(30)11-6-19-4-7-20(8-5-19)22-16-21-12-13-27-25(21)28-17-22/h2-5,7-10,12-13,16-17,29H,6,11,14-15H2,1H3,(H,26,30)(H,27,28).
What are the key properties of N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide?
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide has a molecular weight of 462.58 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide is sourced from PubChem (CID 155559170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).