2-[(4-tert-butylphenyl)sulfonyl-(1H-indazol-6-yl)amino]-N-ethyl-N-(pyridin-3-ylmethyl)acetamide

C27H31N5O3S — CID 58978319

IUPAC2-[(4-tert-butylphenyl)sulfonyl-(1H-indazol-6-yl)amino]-N-ethyl-N-(pyridin-3-ylmethyl)acetamide
SMILESCCN(Cc1cccnc1)C(=O)CN(c1ccc2cn[nH]c2c1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H31N5O3S/c1-5-31(18-20-7-6-14-28-16-20)26(33)19-32(23-11-8-21-17-29-30-25(21)15-23)36(34,35)24-12-9-22(10-13-24)27(2,3)4/h6-17H,5,18-19H2,1-4H3,(H,29,30)
InChIKeyKYICXJIQKAAXRO-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.50
Rot. Bonds8

About 2-[(4-tert-butylphenyl)sulfonyl-(1H-indazol-6-yl)amino]-N-ethyl-N-(pyridin-3-ylmethyl)acetamide

2-[(4-tert-butylphenyl)sulfonyl-(1H-indazol-6-yl)amino]-N-ethyl-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 58978319) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)sulfonyl-(1H-indazol-6-yl)amino]-N-ethyl-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)sulfonyl-(1H-indazol-6-yl)amino]-N-ethyl-N-(pyridin-3-ylmethyl)acetamide
PubChem CID58978319
Molecular FormulaC27H31N5O3S
Molecular Weight505.64 g/mol
Exact Mass505.21
IUPAC Name2-[(4-tert-butylphenyl)sulfonyl-(1H-indazol-6-yl)amino]-N-ethyl-N-(pyridin-3-ylmethyl)acetamide
SMILESCCN(Cc1cccnc1)C(=O)CN(c1ccc2cn[nH]c2c1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H31N5O3S/c1-5-31(18-20-7-6-14-28-16-20)26(33)19-32(23-11-8-21-17-29-30-25(21)15-23)36(34,35)24-12-9-22(10-13-24)27(2,3)4/h6-17H,5,18-19H2,1-4H3,(H,29,30)
InChIKeyKYICXJIQKAAXRO-UHFFFAOYSA-N
XLogP4.50
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4-tert-butylphenyl)sulfonyl-(1H-indazol-6-yl)amino]-N-ethyl-N-(pyridin-3-ylmethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)sulfonyl-(1H-indazol-6-yl)amino]-N-ethyl-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[(4-tert-butylphenyl)sulfonyl-(1H-indazol-6-yl)amino]-N-ethyl-N-(pyridin-3-ylmethyl)acetamide (CID 58978319) is 2-[(4-tert-butylphenyl)sulfonyl-(1H-indazol-6-yl)amino]-N-ethyl-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[(4-tert-butylphenyl)sulfonyl-(1H-indazol-6-yl)amino]-N-ethyl-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[(4-tert-butylphenyl)sulfonyl-(1H-indazol-6-yl)amino]-N-ethyl-N-(pyridin-3-ylmethyl)acetamide is CCN(Cc1cccnc1)C(=O)CN(c1ccc2cn[nH]c2c1)S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)sulfonyl-(1H-indazol-6-yl)amino]-N-ethyl-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is KYICXJIQKAAXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-5-31(18-20-7-6-14-28-16-20)26(33)19-32(23-11-8-21-17-29-30-25(21)15-23)36(34,35)24-12-9-22(10-13-24)27(2,3)4/h6-17H,5,18-19H2,1-4H3,(H,29,30).
What are the key properties of 2-[(4-tert-butylphenyl)sulfonyl-(1H-indazol-6-yl)amino]-N-ethyl-N-(pyridin-3-ylmethyl)acetamide?
2-[(4-tert-butylphenyl)sulfonyl-(1H-indazol-6-yl)amino]-N-ethyl-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 505.64 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)sulfonyl-(1H-indazol-6-yl)amino]-N-ethyl-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 58978319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).