4-fluoro-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide

C29H42FN3O8S2 — CID 44503415

About 4-fluoro-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide

4-fluoro-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide (PubChem CID 44503415) has the molecular formula C29H42FN3O8S2 and a molecular weight of 643.80 g/mol. Its IUPAC name is 4-fluoro-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide
• PubChem CID: 44503415
• Molecular Formula: C29H42FN3O8S2
• Molecular Weight: 643.80 g/mol
• Exact Mass: 643.24
• IUPAC Name: 4-fluoro-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide
• SMILES: C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O1
• InChI: InChI=1S/C29H42FN3O8S2/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-42(5,36)37)11-14-27(26)41-22(3)8-6-7-15-40-28(20)18-32(4)43(38,39)25-12-9-23(30)10-13-25/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21+,22+,28-/m0/s1
• InChIKey: KHCCETMBDFLNLJ-WBJWTPEXSA-N
• XLogP: 3.31
• TPSA: 142.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.80
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide?

The IUPAC name of 4-fluoro-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide (CID 44503415) is 4-fluoro-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide.

What is the SMILES notation for 4-fluoro-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide?

The canonical SMILES for 4-fluoro-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide is C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O1.

What is the InChIKey of 4-fluoro-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide?

The InChIKey is KHCCETMBDFLNLJ-WBJWTPEXSA-N. The full InChI is InChI=1S/C29H42FN3O8S2/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-42(5,36)37)11-14-27(26)41-22(3)8-6-7-15-40-28(20)18-32(4)43(38,39)25-12-9-23(30)10-13-25/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21+,22+,28-/m0/s1.

What are the key properties of 4-fluoro-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide?

4-fluoro-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide has a molecular weight of 643.80 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 44503415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).