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

C29H38F2N6O4S — CID 89148955

IUPACN-[1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4,4-difluorocyclohexyl)methyl]indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(CC2CCC(F)(F)CC2)c2ccccc12)C(=O)NCCNS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C29H38F2N6O4S/c1-28(2,3)25(27(39)33-16-17-34-42(40,41)21-10-8-20(32)9-11-21)35-26(38)24-22-6-4-5-7-23(22)37(36-24)18-19-12-14-29(30,31)15-13-19/h4-11,19,25,34H,12-18,32H2,1-3H3,(H,33,39)(H,35,38)
InChIKeyWGMLGPCQTAEPSW-UHFFFAOYSA-N
MW604.72 g/mol
LogP3.68
Rot. Bonds10

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

N-[1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4,4-difluorocyclohexyl)methyl]indazole-3-carboxamide (PubChem CID 89148955) has the molecular formula C29H38F2N6O4S and a molecular weight of 604.72 g/mol. Its IUPAC name is N-[1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4,4-difluorocyclohexyl)methyl]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4,4-difluorocyclohexyl)methyl]indazole-3-carboxamide
PubChem CID89148955
Molecular FormulaC29H38F2N6O4S
Molecular Weight604.72 g/mol
Exact Mass604.26
IUPAC NameN-[1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4,4-difluorocyclohexyl)methyl]indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(CC2CCC(F)(F)CC2)c2ccccc12)C(=O)NCCNS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C29H38F2N6O4S/c1-28(2,3)25(27(39)33-16-17-34-42(40,41)21-10-8-20(32)9-11-21)35-26(38)24-22-6-4-5-7-23(22)37(36-24)18-19-12-14-29(30,31)15-13-19/h4-11,19,25,34H,12-18,32H2,1-3H3,(H,33,39)(H,35,38)
InChIKeyWGMLGPCQTAEPSW-UHFFFAOYSA-N
XLogP3.68
TPSA148.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.72
LogP ≤ 53.68
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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Related Compounds

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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-[(4,4-difluorocyclohexyl)methyl]indazole-3-carboxamide?
The IUPAC name of N-[1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4,4-difluorocyclohexyl)methyl]indazole-3-carboxamide (CID 89148955) is N-[1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4,4-difluorocyclohexyl)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-[(4,4-difluorocyclohexyl)methyl]indazole-3-carboxamide?
The canonical SMILES for N-[1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4,4-difluorocyclohexyl)methyl]indazole-3-carboxamide is CC(C)(C)C(NC(=O)c1nn(CC2CCC(F)(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-[(4,4-difluorocyclohexyl)methyl]indazole-3-carboxamide?
The InChIKey is WGMLGPCQTAEPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N6O4S/c1-28(2,3)25(27(39)33-16-17-34-42(40,41)21-10-8-20(32)9-11-21)35-26(38)24-22-6-4-5-7-23(22)37(36-24)18-19-12-14-29(30,31)15-13-19/h4-11,19,25,34H,12-18,32H2,1-3H3,(H,33,39)(H,35,38).
What are the key properties of N-[1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4,4-difluorocyclohexyl)methyl]indazole-3-carboxamide?
N-[1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4,4-difluorocyclohexyl)methyl]indazole-3-carboxamide has a molecular weight of 604.72 g/mol, XLogP of 3.68, 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-[(4,4-difluorocyclohexyl)methyl]indazole-3-carboxamide is sourced from PubChem (CID 89148955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).