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

C24H23N5O5S — CID 155550304

IUPACN-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
SMILESO=C(CCc1ccc(-c2cnc3[nH]ccc3c2)cc1)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H23N5O5S/c30-23(25-12-13-28-35(33,34)22-3-1-2-21(15-22)29(31)32)9-6-17-4-7-18(8-5-17)20-14-19-10-11-26-24(19)27-16-20/h1-5,7-8,10-11,14-16,28H,6,9,12-13H2,(H,25,30)(H,26,27)
InChIKeyMBGIPXRGJFFVJR-UHFFFAOYSA-N
MW493.55 g/mol
LogP3.17
Rot. Bonds10

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

N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide (PubChem CID 155550304) has the molecular formula C24H23N5O5S and a molecular weight of 493.55 g/mol. Its IUPAC name is N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide.

Molecular Properties

Compound NameN-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
PubChem CID155550304
Molecular FormulaC24H23N5O5S
Molecular Weight493.55 g/mol
Exact Mass493.14
IUPAC NameN-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
SMILESO=C(CCc1ccc(-c2cnc3[nH]ccc3c2)cc1)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H23N5O5S/c30-23(25-12-13-28-35(33,34)22-3-1-2-21(15-22)29(31)32)9-6-17-4-7-18(8-5-17)20-14-19-10-11-26-24(19)27-16-20/h1-5,7-8,10-11,14-16,28H,6,9,12-13H2,(H,25,30)(H,26,27)
InChIKeyMBGIPXRGJFFVJR-UHFFFAOYSA-N
XLogP3.17
TPSA147.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide?
The IUPAC name of N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide (CID 155550304) is N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide.
What is the SMILES notation for N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide?
The canonical SMILES for N-[2-[(3-nitrophenyl)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)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide?
The InChIKey is MBGIPXRGJFFVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5S/c30-23(25-12-13-28-35(33,34)22-3-1-2-21(15-22)29(31)32)9-6-17-4-7-18(8-5-17)20-14-19-10-11-26-24(19)27-16-20/h1-5,7-8,10-11,14-16,28H,6,9,12-13H2,(H,25,30)(H,26,27).
What are the key properties of N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide?
N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide has a molecular weight of 493.55 g/mol, XLogP of 3.17, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide is sourced from PubChem (CID 155550304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).