1-(cyclohexylmethyl)-N-[3,3-dimethyl-1-oxo-1-[(3-sulfamoylphenyl)methylamino]butan-2-yl]-7-fluoroindazole-3-carboxamide

C28H36FN5O4S — CID 70969948

IUPAC1-(cyclohexylmethyl)-N-[3,3-dimethyl-1-oxo-1-[(3-sulfamoylphenyl)methylamino]butan-2-yl]-7-fluoroindazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(CC2CCCCC2)c2c(F)cccc12)C(=O)NCc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C28H36FN5O4S/c1-28(2,3)25(27(36)31-16-19-11-7-12-20(15-19)39(30,37)38)32-26(35)23-21-13-8-14-22(29)24(21)34(33-23)17-18-9-5-4-6-10-18/h7-8,11-15,18,25H,4-6,9-10,16-17H2,1-3H3,(H,31,36)(H,32,35)(H2,30,37,38)
InChIKeySBDQNBKCESLEGM-UHFFFAOYSA-N
MW557.69 g/mol
LogP3.86
Rot. Bonds8

About 1-(cyclohexylmethyl)-N-[3,3-dimethyl-1-oxo-1-[(3-sulfamoylphenyl)methylamino]butan-2-yl]-7-fluoroindazole-3-carboxamide

1-(cyclohexylmethyl)-N-[3,3-dimethyl-1-oxo-1-[(3-sulfamoylphenyl)methylamino]butan-2-yl]-7-fluoroindazole-3-carboxamide (PubChem CID 70969948) has the molecular formula C28H36FN5O4S and a molecular weight of 557.69 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-N-[3,3-dimethyl-1-oxo-1-[(3-sulfamoylphenyl)methylamino]butan-2-yl]-7-fluoroindazole-3-carboxamide.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-N-[3,3-dimethyl-1-oxo-1-[(3-sulfamoylphenyl)methylamino]butan-2-yl]-7-fluoroindazole-3-carboxamide
PubChem CID70969948
Molecular FormulaC28H36FN5O4S
Molecular Weight557.69 g/mol
Exact Mass557.25
IUPAC Name1-(cyclohexylmethyl)-N-[3,3-dimethyl-1-oxo-1-[(3-sulfamoylphenyl)methylamino]butan-2-yl]-7-fluoroindazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(CC2CCCCC2)c2c(F)cccc12)C(=O)NCc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C28H36FN5O4S/c1-28(2,3)25(27(36)31-16-19-11-7-12-20(15-19)39(30,37)38)32-26(35)23-21-13-8-14-22(29)24(21)34(33-23)17-18-9-5-4-6-10-18/h7-8,11-15,18,25H,4-6,9-10,16-17H2,1-3H3,(H,31,36)(H,32,35)(H2,30,37,38)
InChIKeySBDQNBKCESLEGM-UHFFFAOYSA-N
XLogP3.86
TPSA136.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.69
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-N-[3,3-dimethyl-1-oxo-1-[(3-sulfamoylphenyl)methylamino]butan-2-yl]-7-fluoroindazole-3-carboxamide?
The IUPAC name of 1-(cyclohexylmethyl)-N-[3,3-dimethyl-1-oxo-1-[(3-sulfamoylphenyl)methylamino]butan-2-yl]-7-fluoroindazole-3-carboxamide (CID 70969948) is 1-(cyclohexylmethyl)-N-[3,3-dimethyl-1-oxo-1-[(3-sulfamoylphenyl)methylamino]butan-2-yl]-7-fluoroindazole-3-carboxamide.
What is the SMILES notation for 1-(cyclohexylmethyl)-N-[3,3-dimethyl-1-oxo-1-[(3-sulfamoylphenyl)methylamino]butan-2-yl]-7-fluoroindazole-3-carboxamide?
The canonical SMILES for 1-(cyclohexylmethyl)-N-[3,3-dimethyl-1-oxo-1-[(3-sulfamoylphenyl)methylamino]butan-2-yl]-7-fluoroindazole-3-carboxamide is CC(C)(C)C(NC(=O)c1nn(CC2CCCCC2)c2c(F)cccc12)C(=O)NCc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 1-(cyclohexylmethyl)-N-[3,3-dimethyl-1-oxo-1-[(3-sulfamoylphenyl)methylamino]butan-2-yl]-7-fluoroindazole-3-carboxamide?
The InChIKey is SBDQNBKCESLEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O4S/c1-28(2,3)25(27(36)31-16-19-11-7-12-20(15-19)39(30,37)38)32-26(35)23-21-13-8-14-22(29)24(21)34(33-23)17-18-9-5-4-6-10-18/h7-8,11-15,18,25H,4-6,9-10,16-17H2,1-3H3,(H,31,36)(H,32,35)(H2,30,37,38).
What are the key properties of 1-(cyclohexylmethyl)-N-[3,3-dimethyl-1-oxo-1-[(3-sulfamoylphenyl)methylamino]butan-2-yl]-7-fluoroindazole-3-carboxamide?
1-(cyclohexylmethyl)-N-[3,3-dimethyl-1-oxo-1-[(3-sulfamoylphenyl)methylamino]butan-2-yl]-7-fluoroindazole-3-carboxamide has a molecular weight of 557.69 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-N-[3,3-dimethyl-1-oxo-1-[(3-sulfamoylphenyl)methylamino]butan-2-yl]-7-fluoroindazole-3-carboxamide is sourced from PubChem (CID 70969948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).