N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methylimidazole-4-sulfonamide

C24H34F3N5O5S — CID 54632660

About N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methylimidazole-4-sulfonamide

N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 54632660) has the molecular formula C24H34F3N5O5S and a molecular weight of 561.63 g/mol. Its IUPAC name is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methylimidazole-4-sulfonamide
• PubChem CID: 54632660
• Molecular Formula: C24H34F3N5O5S
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.22
• IUPAC Name: N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methylimidazole-4-sulfonamide
• SMILES: CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@H]1C
• InChI: InChI=1S/C24H34F3N5O5S/c1-16-11-32(9-8-24(25,26)27)17(2)14-37-20-7-6-18(29-38(34,35)22-13-30(3)15-28-22)10-19(20)23(33)31(4)12-21(16)36-5/h6-7,10,13,15-17,21,29H,8-9,11-12,14H2,1-5H3/t16-,17+,21-/m1/s1
• InChIKey: QGILEVYYFFUMMM-LLGFUMIMSA-N
• XLogP: 2.98
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methylimidazole-4-sulfonamide?

The IUPAC name of N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methylimidazole-4-sulfonamide (CID 54632660) is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methylimidazole-4-sulfonamide.

What is the SMILES notation for N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methylimidazole-4-sulfonamide?

The canonical SMILES for N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methylimidazole-4-sulfonamide is CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@H]1C.

What is the InChIKey of N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methylimidazole-4-sulfonamide?

The InChIKey is QGILEVYYFFUMMM-LLGFUMIMSA-N. The full InChI is InChI=1S/C24H34F3N5O5S/c1-16-11-32(9-8-24(25,26)27)17(2)14-37-20-7-6-18(29-38(34,35)22-13-30(3)15-28-22)10-19(20)23(33)31(4)12-21(16)36-5/h6-7,10,13,15-17,21,29H,8-9,11-12,14H2,1-5H3/t16-,17+,21-/m1/s1.

What are the key properties of N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methylimidazole-4-sulfonamide?

N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 561.63 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 54632660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).