2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide

C28H31FN4O4S — CID 58242828

IUPAC2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CN(CCO)S(=O)(=O)Cc1ccccc1C(N)=O
InChIInChI=1S/C28H31FN4O4S/c1-28-15-20-16-31-33(24-10-8-23(29)9-11-24)26(20)14-21(28)6-7-22(28)17-32(12-13-34)38(36,37)18-19-4-2-3-5-25(19)27(30)35/h2-5,8-11,14,16,22,34H,6-7,12-13,15,17-18H2,1H3,(H2,30,35)/t22-,28+/m1/s1
InChIKeyUKPROFSGSHCKJC-DFHRPNOPSA-N
MW538.65 g/mol
LogP3.29
Rot. Bonds9

About 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide

2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide (PubChem CID 58242828) has the molecular formula C28H31FN4O4S and a molecular weight of 538.65 g/mol. Its IUPAC name is 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide.

Molecular Properties

Compound Name2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide
PubChem CID58242828
Molecular FormulaC28H31FN4O4S
Molecular Weight538.65 g/mol
Exact Mass538.21
IUPAC Name2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CN(CCO)S(=O)(=O)Cc1ccccc1C(N)=O
InChIInChI=1S/C28H31FN4O4S/c1-28-15-20-16-31-33(24-10-8-23(29)9-11-24)26(20)14-21(28)6-7-22(28)17-32(12-13-34)38(36,37)18-19-4-2-3-5-25(19)27(30)35/h2-5,8-11,14,16,22,34H,6-7,12-13,15,17-18H2,1H3,(H2,30,35)/t22-,28+/m1/s1
InChIKeyUKPROFSGSHCKJC-DFHRPNOPSA-N
XLogP3.29
TPSA118.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide?
The IUPAC name of 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide (CID 58242828) is 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide.
What is the SMILES notation for 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide?
The canonical SMILES for 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CN(CCO)S(=O)(=O)Cc1ccccc1C(N)=O.
What is the InChIKey of 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide?
The InChIKey is UKPROFSGSHCKJC-DFHRPNOPSA-N. The full InChI is InChI=1S/C28H31FN4O4S/c1-28-15-20-16-31-33(24-10-8-23(29)9-11-24)26(20)14-21(28)6-7-22(28)17-32(12-13-34)38(36,37)18-19-4-2-3-5-25(19)27(30)35/h2-5,8-11,14,16,22,34H,6-7,12-13,15,17-18H2,1H3,(H2,30,35)/t22-,28+/m1/s1.
What are the key properties of 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide?
2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide has a molecular weight of 538.65 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide is sourced from PubChem (CID 58242828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).