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

C34H43F2N3O8S2 — CID 44616604

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

4-fluoro-N-[(3R,9S,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide (PubChem CID 44616604) has the molecular formula C34H43F2N3O8S2 and a molecular weight of 723.86 g/mol. Its IUPAC name is 4-fluoro-N-[(3R,9S,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[(3R,9S,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide
• PubChem CID: 44616604
• Molecular Formula: C34H43F2N3O8S2
• Molecular Weight: 723.86 g/mol
• Exact Mass: 723.25
• IUPAC Name: 4-fluoro-N-[(3R,9S,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide
• 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(=O)(=O)c3ccc(F)cc3)ccc2O1
• InChI: InChI=1S/C34H43F2N3O8S2/c1-23-20-39(24(2)22-40)34(41)31-19-28(37-48(42,43)29-13-8-26(35)9-14-29)12-17-32(31)47-25(3)7-5-6-18-46-33(23)21-38(4)49(44,45)30-15-10-27(36)11-16-30/h8-17,19,23-25,33,37,40H,5-7,18,20-22H2,1-4H3/t23-,24-,25-,33-/m1/s1
• InChIKey: ZCAOAHPFTIOTOW-NZICMRGFSA-N
• XLogP: 4.88
• TPSA: 142.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.86
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-N-[(3R,9S,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide (CID 44616604) is 4-fluoro-N-[(3R,9S,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide.

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

The canonical SMILES for 4-fluoro-N-[(3R,9S,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide 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(=O)(=O)c3ccc(F)cc3)ccc2O1.

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

The InChIKey is ZCAOAHPFTIOTOW-NZICMRGFSA-N. The full InChI is InChI=1S/C34H43F2N3O8S2/c1-23-20-39(24(2)22-40)34(41)31-19-28(37-48(42,43)29-13-8-26(35)9-14-29)12-17-32(31)47-25(3)7-5-6-18-46-33(23)21-38(4)49(44,45)30-15-10-27(36)11-16-30/h8-17,19,23-25,33,37,40H,5-7,18,20-22H2,1-4H3/t23-,24-,25-,33-/m1/s1.

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

4-fluoro-N-[(3R,9S,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide has a molecular weight of 723.86 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[(3R,9S,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide is sourced from PubChem (CID 44616604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).