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

C35H46FN3O7S — CID 71470348

IUPAC4-fluoro-N-[[(3S,9R,10R)-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,15-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)Oc3cccnc3C2=O)cc1
InChIInChI=1S/C35H46FN3O7S/c1-25-21-39(26(2)23-44-24-28-11-15-30(43-5)16-12-28)35(40)34-32(10-8-19-37-34)46-27(3)9-6-7-20-45-33(25)22-38(4)47(41,42)31-17-13-29(36)14-18-31/h8,10-19,25-27,33H,6-7,9,20-24H2,1-5H3/t25-,26+,27+,33+/m1/s1
InChIKeyHZKRPZDBEGUAAG-XJVVAVADSA-N
MW671.83 g/mol
LogP5.57
Rot. Bonds10

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

4-fluoro-N-[[(3S,9R,10R)-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,15-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide (PubChem CID 71470348) has the molecular formula C35H46FN3O7S and a molecular weight of 671.83 g/mol. Its IUPAC name is 4-fluoro-N-[[(3S,9R,10R)-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,15-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[[(3S,9R,10R)-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,15-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide
PubChem CID71470348
Molecular FormulaC35H46FN3O7S
Molecular Weight671.83 g/mol
Exact Mass671.30
IUPAC Name4-fluoro-N-[[(3S,9R,10R)-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,15-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)Oc3cccnc3C2=O)cc1
InChIInChI=1S/C35H46FN3O7S/c1-25-21-39(26(2)23-44-24-28-11-15-30(43-5)16-12-28)35(40)34-32(10-8-19-37-34)46-27(3)9-6-7-20-45-33(25)22-38(4)47(41,42)31-17-13-29(36)14-18-31/h8,10-19,25-27,33H,6-7,9,20-24H2,1-5H3/t25-,26+,27+,33+/m1/s1
InChIKeyHZKRPZDBEGUAAG-XJVVAVADSA-N
XLogP5.57
TPSA107.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.83
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-fluoro-N-[[(3S,9R,10R)-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,15-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)-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,15-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)-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,15-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide (CID 71470348) is 4-fluoro-N-[[(3S,9R,10R)-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,15-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)-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,15-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)-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,15-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)Oc3cccnc3C2=O)cc1.
What is the InChIKey of 4-fluoro-N-[[(3S,9R,10R)-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,15-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide?
The InChIKey is HZKRPZDBEGUAAG-XJVVAVADSA-N. The full InChI is InChI=1S/C35H46FN3O7S/c1-25-21-39(26(2)23-44-24-28-11-15-30(43-5)16-12-28)35(40)34-32(10-8-19-37-34)46-27(3)9-6-7-20-45-33(25)22-38(4)47(41,42)31-17-13-29(36)14-18-31/h8,10-19,25-27,33H,6-7,9,20-24H2,1-5H3/t25-,26+,27+,33+/m1/s1.
What are the key properties of 4-fluoro-N-[[(3S,9R,10R)-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,15-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide?
4-fluoro-N-[[(3S,9R,10R)-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,15-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide has a molecular weight of 671.83 g/mol, XLogP of 5.57, 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)-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,15-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 71470348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).