N-[[(3S,9R,10R)-12-[(2S)-1-(dimethylamino)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

C29H43FN4O5S — CID 118716344

IUPACN-[[(3S,9R,10R)-12-[(2S)-1-(dimethylamino)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)C)C(=O)c2cccnc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C29H43FN4O5S/c1-21-18-34(22(2)19-32(4)5)29(35)26-11-9-16-31-28(26)39-23(3)10-7-8-17-38-27(21)20-33(6)40(36,37)25-14-12-24(30)13-15-25/h9,11-16,21-23,27H,7-8,10,17-20H2,1-6H3/t21-,22+,23+,27+/m1/s1
InChIKeyDTLOKQRQTQFJEL-GGLGADRISA-N
MW578.75 g/mol
LogP3.91
Rot. Bonds7

About N-[[(3S,9R,10R)-12-[(2S)-1-(dimethylamino)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-(dimethylamino)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 118716344) has the molecular formula C29H43FN4O5S and a molecular weight of 578.75 g/mol. Its IUPAC name is N-[[(3S,9R,10R)-12-[(2S)-1-(dimethylamino)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-(dimethylamino)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 CID118716344
Molecular FormulaC29H43FN4O5S
Molecular Weight578.75 g/mol
Exact Mass578.29
IUPAC NameN-[[(3S,9R,10R)-12-[(2S)-1-(dimethylamino)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)C)C(=O)c2cccnc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C29H43FN4O5S/c1-21-18-34(22(2)19-32(4)5)29(35)26-11-9-16-31-28(26)39-23(3)10-7-8-17-38-27(21)20-33(6)40(36,37)25-14-12-24(30)13-15-25/h9,11-16,21-23,27H,7-8,10,17-20H2,1-6H3/t21-,22+,23+,27+/m1/s1
InChIKeyDTLOKQRQTQFJEL-GGLGADRISA-N
XLogP3.91
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.75
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[[(3S,9R,10R)-12-[(2S)-1-(dimethylamino)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-(dimethylamino)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-(dimethylamino)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 118716344) is N-[[(3S,9R,10R)-12-[(2S)-1-(dimethylamino)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-(dimethylamino)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-(dimethylamino)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)C)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-(dimethylamino)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 DTLOKQRQTQFJEL-GGLGADRISA-N. The full InChI is InChI=1S/C29H43FN4O5S/c1-21-18-34(22(2)19-32(4)5)29(35)26-11-9-16-31-28(26)39-23(3)10-7-8-17-38-27(21)20-33(6)40(36,37)25-14-12-24(30)13-15-25/h9,11-16,21-23,27H,7-8,10,17-20H2,1-6H3/t21-,22+,23+,27+/m1/s1.
What are the key properties of N-[[(3S,9R,10R)-12-[(2S)-1-(dimethylamino)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-(dimethylamino)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 578.75 g/mol, XLogP of 3.91, 7 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-(dimethylamino)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 118716344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).