4-fluoro-N-[[(3S,9R,10R)-16-fluoro-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide

C35H45F2N3O7S — CID 118716343

IUPAC4-fluoro-N-[[(3S,9R,10R)-16-fluoro-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc(COC[C@H](C)N2C[C@@H](C)[C@H](CN(C)S(=O)(=O)c3ccc(F)cc3)OCCCC[C@H](C)Oc3ncc(F)cc3C2=O)cc1
InChIInChI=1S/C35H45F2N3O7S/c1-24-20-40(25(2)22-45-23-27-9-13-30(44-5)14-10-27)35(41)32-18-29(37)19-38-34(32)47-26(3)8-6-7-17-46-33(24)21-39(4)48(42,43)31-15-11-28(36)12-16-31/h9-16,18-19,24-26,33H,6-8,17,20-23H2,1-5H3/t24-,25+,26+,33+/m1/s1
InChIKeyQNUILUQPJKRQMO-FYZNHFMZSA-N
MW689.82 g/mol
LogP5.71
Rot. Bonds10

About 4-fluoro-N-[[(3S,9R,10R)-16-fluoro-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide

4-fluoro-N-[[(3S,9R,10R)-16-fluoro-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide (PubChem CID 118716343) has the molecular formula C35H45F2N3O7S and a molecular weight of 689.82 g/mol. Its IUPAC name is 4-fluoro-N-[[(3S,9R,10R)-16-fluoro-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[[(3S,9R,10R)-16-fluoro-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide
PubChem CID118716343
Molecular FormulaC35H45F2N3O7S
Molecular Weight689.82 g/mol
Exact Mass689.29
IUPAC Name4-fluoro-N-[[(3S,9R,10R)-16-fluoro-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc(COC[C@H](C)N2C[C@@H](C)[C@H](CN(C)S(=O)(=O)c3ccc(F)cc3)OCCCC[C@H](C)Oc3ncc(F)cc3C2=O)cc1
InChIInChI=1S/C35H45F2N3O7S/c1-24-20-40(25(2)22-45-23-27-9-13-30(44-5)14-10-27)35(41)32-18-29(37)19-38-34(32)47-26(3)8-6-7-17-46-33(24)21-39(4)48(42,43)31-15-11-28(36)12-16-31/h9-16,18-19,24-26,33H,6-8,17,20-23H2,1-5H3/t24-,25+,26+,33+/m1/s1
InChIKeyQNUILUQPJKRQMO-FYZNHFMZSA-N
XLogP5.71
TPSA107.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.82
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-fluoro-N-[[(3S,9R,10R)-16-fluoro-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(3S,9R,10R)-16-fluoro-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[[(3S,9R,10R)-16-fluoro-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide (CID 118716343) is 4-fluoro-N-[[(3S,9R,10R)-16-fluoro-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[[(3S,9R,10R)-16-fluoro-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[[(3S,9R,10R)-16-fluoro-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide is COc1ccc(COC[C@H](C)N2C[C@@H](C)[C@H](CN(C)S(=O)(=O)c3ccc(F)cc3)OCCCC[C@H](C)Oc3ncc(F)cc3C2=O)cc1.
What is the InChIKey of 4-fluoro-N-[[(3S,9R,10R)-16-fluoro-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide?
The InChIKey is QNUILUQPJKRQMO-FYZNHFMZSA-N. The full InChI is InChI=1S/C35H45F2N3O7S/c1-24-20-40(25(2)22-45-23-27-9-13-30(44-5)14-10-27)35(41)32-18-29(37)19-38-34(32)47-26(3)8-6-7-17-46-33(24)21-39(4)48(42,43)31-15-11-28(36)12-16-31/h9-16,18-19,24-26,33H,6-8,17,20-23H2,1-5H3/t24-,25+,26+,33+/m1/s1.
What are the key properties of 4-fluoro-N-[[(3S,9R,10R)-16-fluoro-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide?
4-fluoro-N-[[(3S,9R,10R)-16-fluoro-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide has a molecular weight of 689.82 g/mol, XLogP of 5.71, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[(3S,9R,10R)-16-fluoro-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 118716343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).