5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C29H32N6O4S — CID 25215286

IUPAC5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cnc3[nH]c(C(=O)NCCN4CCNC4=O)c(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C29H32N6O4S/c1-29(2,3)20-9-11-22(12-10-20)40(38,39)34-21-17-23-24(19-7-5-4-6-8-19)25(33-26(23)32-18-21)27(36)30-13-15-35-16-14-31-28(35)37/h4-12,17-18,34H,13-16H2,1-3H3,(H,30,36)(H,31,37)(H,32,33)
InChIKeyXZLWLOGLSIHFKT-UHFFFAOYSA-N
MW560.68 g/mol
LogP4.08
Rot. Bonds8

About 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 25215286) has the molecular formula C29H32N6O4S and a molecular weight of 560.68 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID25215286
Molecular FormulaC29H32N6O4S
Molecular Weight560.68 g/mol
Exact Mass560.22
IUPAC Name5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cnc3[nH]c(C(=O)NCCN4CCNC4=O)c(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C29H32N6O4S/c1-29(2,3)20-9-11-22(12-10-20)40(38,39)34-21-17-23-24(19-7-5-4-6-8-19)25(33-26(23)32-18-21)27(36)30-13-15-35-16-14-31-28(35)37/h4-12,17-18,34H,13-16H2,1-3H3,(H,30,36)(H,31,37)(H,32,33)
InChIKeyXZLWLOGLSIHFKT-UHFFFAOYSA-N
XLogP4.08
TPSA136.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 25215286) is 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2cnc3[nH]c(C(=O)NCCN4CCNC4=O)c(-c4ccccc4)c3c2)cc1.
What is the InChIKey of 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is XZLWLOGLSIHFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4S/c1-29(2,3)20-9-11-22(12-10-20)40(38,39)34-21-17-23-24(19-7-5-4-6-8-19)25(33-26(23)32-18-21)27(36)30-13-15-35-16-14-31-28(35)37/h4-12,17-18,34H,13-16H2,1-3H3,(H,30,36)(H,31,37)(H,32,33).
What are the key properties of 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 560.68 g/mol, XLogP of 4.08, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 25215286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).