4-chloro-3-[[(5S)-8-[4-(2,2-dimethylpropanoylamino)-2,3-dihydroxybutyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C30H36ClF3N2O7S — CID 130397631

About 4-chloro-3-[[(5S)-8-[4-(2,2-dimethylpropanoylamino)-2,3-dihydroxybutyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[(5S)-8-[4-(2,2-dimethylpropanoylamino)-2,3-dihydroxybutyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130397631) has the molecular formula C30H36ClF3N2O7S and a molecular weight of 661.14 g/mol. Its IUPAC name is 4-chloro-3-[[(5S)-8-[4-(2,2-dimethylpropanoylamino)-2,3-dihydroxybutyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[(5S)-8-[4-(2,2-dimethylpropanoylamino)-2,3-dihydroxybutyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 130397631
• Molecular Formula: C30H36ClF3N2O7S
• Molecular Weight: 661.14 g/mol
• Exact Mass: 660.19
• IUPAC Name: 4-chloro-3-[[(5S)-8-[4-(2,2-dimethylpropanoylamino)-2,3-dihydroxybutyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: CC(C)(C)C(=O)NCC(O)C(O)CC1(O)C2CC[C@H]1CC(S(=O)(=O)c1cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc1Cl)C2
• InChI: InChI=1S/C30H36ClF3N2O7S/c1-29(2,3)28(40)35-14-24(38)23(37)13-30(41)16-5-6-17(30)10-19(9-16)44(42,43)25-8-15(4-7-20(25)31)27(39)36-18-11-21(32)26(34)22(33)12-18/h4,7-8,11-12,16-17,19,23-24,37-38,41H,5-6,9-10,13-14H2,1-3H3,(H,35,40)(H,36,39)/t16-,17?,19?,23?,24?,30?/m0/s1
• InChIKey: KLXUJABYAKIEFG-VABSRXQVSA-N
• XLogP: 3.98
• TPSA: 153.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.14
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(5S)-8-[4-(2,2-dimethylpropanoylamino)-2,3-dihydroxybutyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[[(5S)-8-[4-(2,2-dimethylpropanoylamino)-2,3-dihydroxybutyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 130397631) is 4-chloro-3-[[(5S)-8-[4-(2,2-dimethylpropanoylamino)-2,3-dihydroxybutyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 4-chloro-3-[[(5S)-8-[4-(2,2-dimethylpropanoylamino)-2,3-dihydroxybutyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 4-chloro-3-[[(5S)-8-[4-(2,2-dimethylpropanoylamino)-2,3-dihydroxybutyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is CC(C)(C)C(=O)NCC(O)C(O)CC1(O)C2CC[C@H]1CC(S(=O)(=O)c1cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc1Cl)C2.

What is the InChIKey of 4-chloro-3-[[(5S)-8-[4-(2,2-dimethylpropanoylamino)-2,3-dihydroxybutyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is KLXUJABYAKIEFG-VABSRXQVSA-N. The full InChI is InChI=1S/C30H36ClF3N2O7S/c1-29(2,3)28(40)35-14-24(38)23(37)13-30(41)16-5-6-17(30)10-19(9-16)44(42,43)25-8-15(4-7-20(25)31)27(39)36-18-11-21(32)26(34)22(33)12-18/h4,7-8,11-12,16-17,19,23-24,37-38,41H,5-6,9-10,13-14H2,1-3H3,(H,35,40)(H,36,39)/t16-,17?,19?,23?,24?,30?/m0/s1.

What are the key properties of 4-chloro-3-[[(5S)-8-[4-(2,2-dimethylpropanoylamino)-2,3-dihydroxybutyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

4-chloro-3-[[(5S)-8-[4-(2,2-dimethylpropanoylamino)-2,3-dihydroxybutyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 661.14 g/mol, XLogP of 3.98, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[(5S)-8-[4-(2,2-dimethylpropanoylamino)-2,3-dihydroxybutyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130397631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).