N-[1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide

C29H33FN6O4S — CID 89148554

IUPACN-[1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)NCCNS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C29H33FN6O4S/c1-29(2,3)26(28(38)32-16-17-33-41(39,40)22-14-12-21(31)13-15-22)34-27(37)25-23-6-4-5-7-24(23)36(35-25)18-19-8-10-20(30)11-9-19/h4-15,26,33H,16-18,31H2,1-3H3,(H,32,38)(H,34,37)
InChIKeyRHYNLFOJZJPRTP-UHFFFAOYSA-N
MW580.69 g/mol
LogP3.05
Rot. Bonds10

About N-[1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide

N-[1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide (PubChem CID 89148554) has the molecular formula C29H33FN6O4S and a molecular weight of 580.69 g/mol. Its IUPAC name is N-[1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
PubChem CID89148554
Molecular FormulaC29H33FN6O4S
Molecular Weight580.69 g/mol
Exact Mass580.23
IUPAC NameN-[1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)NCCNS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C29H33FN6O4S/c1-29(2,3)26(28(38)32-16-17-33-41(39,40)22-14-12-21(31)13-15-22)34-27(37)25-23-6-4-5-7-24(23)36(35-25)18-19-8-10-20(30)11-9-19/h4-15,26,33H,16-18,31H2,1-3H3,(H,32,38)(H,34,37)
InChIKeyRHYNLFOJZJPRTP-UHFFFAOYSA-N
XLogP3.05
TPSA148.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.69
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The IUPAC name of N-[1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide (CID 89148554) is N-[1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide.
What is the SMILES notation for N-[1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The canonical SMILES for N-[1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide is CC(C)(C)C(NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)NCCNS(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of N-[1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The InChIKey is RHYNLFOJZJPRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O4S/c1-29(2,3)26(28(38)32-16-17-33-41(39,40)22-14-12-21(31)13-15-22)34-27(37)25-23-6-4-5-7-24(23)36(35-25)18-19-8-10-20(30)11-9-19/h4-15,26,33H,16-18,31H2,1-3H3,(H,32,38)(H,34,37).
What are the key properties of N-[1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
N-[1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide has a molecular weight of 580.69 g/mol, XLogP of 3.05, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide is sourced from PubChem (CID 89148554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).