N-[[(3S,9R,10R)-12-[(2S)-1-[(2,5-difluorophenyl)methyl-methylamino]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]-4-fluoro-N-methylbenzenesulfonamide

C35H45F3N4O5S — CID 118716346

IUPACN-[[(3S,9R,10R)-12-[(2S)-1-[(2,5-difluorophenyl)methyl-methylamino]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]-4-fluoro-N-methylbenzenesulfonamide
SMILESC[C@@H]1CN([C@@H](C)CN(C)Cc2cc(F)ccc2F)C(=O)c2cccnc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C35H45F3N4O5S/c1-24-20-42(25(2)21-40(4)22-27-19-29(37)13-16-32(27)38)35(43)31-10-8-17-39-34(31)47-26(3)9-6-7-18-46-33(24)23-41(5)48(44,45)30-14-11-28(36)12-15-30/h8,10-17,19,24-26,33H,6-7,9,18,20-23H2,1-5H3/t24-,25+,26+,33+/m1/s1
InChIKeyUNXXMOCMMOZCQO-FYZNHFMZSA-N
MW690.83 g/mol
LogP5.75
Rot. Bonds9

About N-[[(3S,9R,10R)-12-[(2S)-1-[(2,5-difluorophenyl)methyl-methylamino]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]-4-fluoro-N-methylbenzenesulfonamide

N-[[(3S,9R,10R)-12-[(2S)-1-[(2,5-difluorophenyl)methyl-methylamino]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]-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 118716346) has the molecular formula C35H45F3N4O5S and a molecular weight of 690.83 g/mol. Its IUPAC name is N-[[(3S,9R,10R)-12-[(2S)-1-[(2,5-difluorophenyl)methyl-methylamino]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]-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(3S,9R,10R)-12-[(2S)-1-[(2,5-difluorophenyl)methyl-methylamino]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]-4-fluoro-N-methylbenzenesulfonamide
PubChem CID118716346
Molecular FormulaC35H45F3N4O5S
Molecular Weight690.83 g/mol
Exact Mass690.31
IUPAC NameN-[[(3S,9R,10R)-12-[(2S)-1-[(2,5-difluorophenyl)methyl-methylamino]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]-4-fluoro-N-methylbenzenesulfonamide
SMILESC[C@@H]1CN([C@@H](C)CN(C)Cc2cc(F)ccc2F)C(=O)c2cccnc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C35H45F3N4O5S/c1-24-20-42(25(2)21-40(4)22-27-19-29(37)13-16-32(27)38)35(43)31-10-8-17-39-34(31)47-26(3)9-6-7-18-46-33(24)23-41(5)48(44,45)30-14-11-28(36)12-15-30/h8,10-17,19,24-26,33H,6-7,9,18,20-23H2,1-5H3/t24-,25+,26+,33+/m1/s1
InChIKeyUNXXMOCMMOZCQO-FYZNHFMZSA-N
XLogP5.75
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.83
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[[(3S,9R,10R)-12-[(2S)-1-[(2,5-difluorophenyl)methyl-methylamino]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]-4-fluoro-N-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,9R,10R)-12-[(2S)-1-[(2,5-difluorophenyl)methyl-methylamino]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]-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[[(3S,9R,10R)-12-[(2S)-1-[(2,5-difluorophenyl)methyl-methylamino]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]-4-fluoro-N-methylbenzenesulfonamide (CID 118716346) is N-[[(3S,9R,10R)-12-[(2S)-1-[(2,5-difluorophenyl)methyl-methylamino]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]-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(3S,9R,10R)-12-[(2S)-1-[(2,5-difluorophenyl)methyl-methylamino]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]-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[[(3S,9R,10R)-12-[(2S)-1-[(2,5-difluorophenyl)methyl-methylamino]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]-4-fluoro-N-methylbenzenesulfonamide is C[C@@H]1CN([C@@H](C)CN(C)Cc2cc(F)ccc2F)C(=O)c2cccnc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[(3S,9R,10R)-12-[(2S)-1-[(2,5-difluorophenyl)methyl-methylamino]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]-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is UNXXMOCMMOZCQO-FYZNHFMZSA-N. The full InChI is InChI=1S/C35H45F3N4O5S/c1-24-20-42(25(2)21-40(4)22-27-19-29(37)13-16-32(27)38)35(43)31-10-8-17-39-34(31)47-26(3)9-6-7-18-46-33(24)23-41(5)48(44,45)30-14-11-28(36)12-15-30/h8,10-17,19,24-26,33H,6-7,9,18,20-23H2,1-5H3/t24-,25+,26+,33+/m1/s1.
What are the key properties of N-[[(3S,9R,10R)-12-[(2S)-1-[(2,5-difluorophenyl)methyl-methylamino]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]-4-fluoro-N-methylbenzenesulfonamide?
N-[[(3S,9R,10R)-12-[(2S)-1-[(2,5-difluorophenyl)methyl-methylamino]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]-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 690.83 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,9R,10R)-12-[(2S)-1-[(2,5-difluorophenyl)methyl-methylamino]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]-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 118716346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).