methyl N-[(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[(2R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate

C36H44ClFN4O6S — CID 154927554

IUPACmethyl N-[(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[(2R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CNC[C@H](C)N1S(=O)(=O)c1ccccc1)C1(c2ccc(Cl)cc2)CC(C)O[C@H](C)C1
InChIInChI=1S/C36H44ClFN4O6S/c1-23-21-39-22-28(42(23)49(45,46)29-9-6-5-7-10-29)17-18-30-31(38)11-8-12-32(30)40-34(43)33(41-35(44)47-4)36(19-24(2)48-25(3)20-36)26-13-15-27(37)16-14-26/h5-16,23-25,28,33,39H,17-22H2,1-4H3,(H,40,43)(H,41,44)/t23-,24+,25?,28-,33+,36?/m0/s1
InChIKeyLFWGNRMCAJJNLF-AEMYPFOQSA-N
MW715.29 g/mol
LogP5.65
Rot. Bonds10

About methyl N-[(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[(2R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[(2R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate (PubChem CID 154927554) has the molecular formula C36H44ClFN4O6S and a molecular weight of 715.29 g/mol. Its IUPAC name is methyl N-[(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[(2R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[(2R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate
PubChem CID154927554
Molecular FormulaC36H44ClFN4O6S
Molecular Weight715.29 g/mol
Exact Mass714.27
IUPAC Namemethyl N-[(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[(2R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CNC[C@H](C)N1S(=O)(=O)c1ccccc1)C1(c2ccc(Cl)cc2)CC(C)O[C@H](C)C1
InChIInChI=1S/C36H44ClFN4O6S/c1-23-21-39-22-28(42(23)49(45,46)29-9-6-5-7-10-29)17-18-30-31(38)11-8-12-32(30)40-34(43)33(41-35(44)47-4)36(19-24(2)48-25(3)20-36)26-13-15-27(37)16-14-26/h5-16,23-25,28,33,39H,17-22H2,1-4H3,(H,40,43)(H,41,44)/t23-,24+,25?,28-,33+,36?/m0/s1
InChIKeyLFWGNRMCAJJNLF-AEMYPFOQSA-N
XLogP5.65
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.29
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl N-[(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[(2R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[(2R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[(2R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate (CID 154927554) is methyl N-[(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[(2R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[(2R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[(2R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CNC[C@H](C)N1S(=O)(=O)c1ccccc1)C1(c2ccc(Cl)cc2)CC(C)O[C@H](C)C1.
What is the InChIKey of methyl N-[(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[(2R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate?
The InChIKey is LFWGNRMCAJJNLF-AEMYPFOQSA-N. The full InChI is InChI=1S/C36H44ClFN4O6S/c1-23-21-39-22-28(42(23)49(45,46)29-9-6-5-7-10-29)17-18-30-31(38)11-8-12-32(30)40-34(43)33(41-35(44)47-4)36(19-24(2)48-25(3)20-36)26-13-15-27(37)16-14-26/h5-16,23-25,28,33,39H,17-22H2,1-4H3,(H,40,43)(H,41,44)/t23-,24+,25?,28-,33+,36?/m0/s1.
What are the key properties of methyl N-[(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[(2R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate?
methyl N-[(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[(2R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate has a molecular weight of 715.29 g/mol, XLogP of 5.65, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[(2R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 154927554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).