methyl N-[(2S,3R)-1-[2-[2-[(6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate

C35H41F3N4O6S — CID 154927765

IUPACmethyl N-[(2S,3R)-1-[2-[2-[(6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cccc(F)c1CCC1CNC[C@H](C)N1S(=O)(=O)c1ccccc1)[C@@H](c1cc(F)cc(F)c1)C1CCOCC1
InChIInChI=1S/C35H41F3N4O6S/c1-22-20-39-21-27(42(22)49(45,46)28-7-4-3-5-8-28)11-12-29-30(38)9-6-10-31(29)40-34(43)33(41-35(44)47-2)32(23-13-15-48-16-14-23)24-17-25(36)19-26(37)18-24/h3-10,17-19,22-23,27,32-33,39H,11-16,20-21H2,1-2H3,(H,40,43)(H,41,44)/t22-,27?,32+,33-/m0/s1
InChIKeyHQVBIBRENAKQOQ-UXOVHPDASA-N
MW702.80 g/mol
LogP4.96
Rot. Bonds11

About methyl N-[(2S,3R)-1-[2-[2-[(6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate

methyl N-[(2S,3R)-1-[2-[2-[(6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 154927765) has the molecular formula C35H41F3N4O6S and a molecular weight of 702.80 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[2-[2-[(6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3R)-1-[2-[2-[(6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate
PubChem CID154927765
Molecular FormulaC35H41F3N4O6S
Molecular Weight702.80 g/mol
Exact Mass702.27
IUPAC Namemethyl N-[(2S,3R)-1-[2-[2-[(6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cccc(F)c1CCC1CNC[C@H](C)N1S(=O)(=O)c1ccccc1)[C@@H](c1cc(F)cc(F)c1)C1CCOCC1
InChIInChI=1S/C35H41F3N4O6S/c1-22-20-39-21-27(42(22)49(45,46)28-7-4-3-5-8-28)11-12-29-30(38)9-6-10-31(29)40-34(43)33(41-35(44)47-2)32(23-13-15-48-16-14-23)24-17-25(36)19-26(37)18-24/h3-10,17-19,22-23,27,32-33,39H,11-16,20-21H2,1-2H3,(H,40,43)(H,41,44)/t22-,27?,32+,33-/m0/s1
InChIKeyHQVBIBRENAKQOQ-UXOVHPDASA-N
XLogP4.96
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.80
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S,3R)-1-[2-[2-[(6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[2-[2-[(6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S,3R)-1-[2-[2-[(6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate (CID 154927765) is methyl N-[(2S,3R)-1-[2-[2-[(6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,3R)-1-[2-[2-[(6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S,3R)-1-[2-[2-[(6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1cccc(F)c1CCC1CNC[C@H](C)N1S(=O)(=O)c1ccccc1)[C@@H](c1cc(F)cc(F)c1)C1CCOCC1.
What is the InChIKey of methyl N-[(2S,3R)-1-[2-[2-[(6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is HQVBIBRENAKQOQ-UXOVHPDASA-N. The full InChI is InChI=1S/C35H41F3N4O6S/c1-22-20-39-21-27(42(22)49(45,46)28-7-4-3-5-8-28)11-12-29-30(38)9-6-10-31(29)40-34(43)33(41-35(44)47-2)32(23-13-15-48-16-14-23)24-17-25(36)19-26(37)18-24/h3-10,17-19,22-23,27,32-33,39H,11-16,20-21H2,1-2H3,(H,40,43)(H,41,44)/t22-,27?,32+,33-/m0/s1.
What are the key properties of methyl N-[(2S,3R)-1-[2-[2-[(6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate?
methyl N-[(2S,3R)-1-[2-[2-[(6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 702.80 g/mol, XLogP of 4.96, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3R)-1-[2-[2-[(6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 154927765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).