methyl N-[(2S,3R)-1-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chloro-3-fluorophenyl)-6-(oxan-4-yl)-1-oxohexan-2-yl]carbamate

C37H45ClF2N4O6S — CID 154927529

IUPACmethyl N-[(2S,3R)-1-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chloro-3-fluorophenyl)-6-(oxan-4-yl)-1-oxohexan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CNCCN1S(=O)(=O)c1ccccc1)[C@H](CCCC1CCOCC1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C37H45ClF2N4O6S/c1-49-37(46)43-35(29(26-13-16-31(38)33(40)23-26)10-5-7-25-17-21-50-22-18-25)36(45)42-34-12-6-11-32(39)30(34)15-14-27-24-41-19-20-44(27)51(47,48)28-8-3-2-4-9-28/h2-4,6,8-9,11-13,16,23,25,27,29,35,41H,5,7,10,14-15,17-22,24H2,1H3,(H,42,45)(H,43,46)/t27-,29+,35-/m0/s1
InChIKeyNBOKHIZLIPRQQE-AETKFNHJSA-N
MW747.31 g/mol
LogP6.26
Rot. Bonds14

About methyl N-[(2S,3R)-1-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chloro-3-fluorophenyl)-6-(oxan-4-yl)-1-oxohexan-2-yl]carbamate

methyl N-[(2S,3R)-1-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chloro-3-fluorophenyl)-6-(oxan-4-yl)-1-oxohexan-2-yl]carbamate (PubChem CID 154927529) has the molecular formula C37H45ClF2N4O6S and a molecular weight of 747.31 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chloro-3-fluorophenyl)-6-(oxan-4-yl)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3R)-1-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chloro-3-fluorophenyl)-6-(oxan-4-yl)-1-oxohexan-2-yl]carbamate
PubChem CID154927529
Molecular FormulaC37H45ClF2N4O6S
Molecular Weight747.31 g/mol
Exact Mass746.27
IUPAC Namemethyl N-[(2S,3R)-1-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chloro-3-fluorophenyl)-6-(oxan-4-yl)-1-oxohexan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CNCCN1S(=O)(=O)c1ccccc1)[C@H](CCCC1CCOCC1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C37H45ClF2N4O6S/c1-49-37(46)43-35(29(26-13-16-31(38)33(40)23-26)10-5-7-25-17-21-50-22-18-25)36(45)42-34-12-6-11-32(39)30(34)15-14-27-24-41-19-20-44(27)51(47,48)28-8-3-2-4-9-28/h2-4,6,8-9,11-13,16,23,25,27,29,35,41H,5,7,10,14-15,17-22,24H2,1H3,(H,42,45)(H,43,46)/t27-,29+,35-/m0/s1
InChIKeyNBOKHIZLIPRQQE-AETKFNHJSA-N
XLogP6.26
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.31
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S,3R)-1-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chloro-3-fluorophenyl)-6-(oxan-4-yl)-1-oxohexan-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-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chloro-3-fluorophenyl)-6-(oxan-4-yl)-1-oxohexan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S,3R)-1-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chloro-3-fluorophenyl)-6-(oxan-4-yl)-1-oxohexan-2-yl]carbamate (CID 154927529) is methyl N-[(2S,3R)-1-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chloro-3-fluorophenyl)-6-(oxan-4-yl)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,3R)-1-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chloro-3-fluorophenyl)-6-(oxan-4-yl)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S,3R)-1-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chloro-3-fluorophenyl)-6-(oxan-4-yl)-1-oxohexan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CNCCN1S(=O)(=O)c1ccccc1)[C@H](CCCC1CCOCC1)c1ccc(Cl)c(F)c1.
What is the InChIKey of methyl N-[(2S,3R)-1-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chloro-3-fluorophenyl)-6-(oxan-4-yl)-1-oxohexan-2-yl]carbamate?
The InChIKey is NBOKHIZLIPRQQE-AETKFNHJSA-N. The full InChI is InChI=1S/C37H45ClF2N4O6S/c1-49-37(46)43-35(29(26-13-16-31(38)33(40)23-26)10-5-7-25-17-21-50-22-18-25)36(45)42-34-12-6-11-32(39)30(34)15-14-27-24-41-19-20-44(27)51(47,48)28-8-3-2-4-9-28/h2-4,6,8-9,11-13,16,23,25,27,29,35,41H,5,7,10,14-15,17-22,24H2,1H3,(H,42,45)(H,43,46)/t27-,29+,35-/m0/s1.
What are the key properties of methyl N-[(2S,3R)-1-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chloro-3-fluorophenyl)-6-(oxan-4-yl)-1-oxohexan-2-yl]carbamate?
methyl N-[(2S,3R)-1-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chloro-3-fluorophenyl)-6-(oxan-4-yl)-1-oxohexan-2-yl]carbamate has a molecular weight of 747.31 g/mol, XLogP of 6.26, 14 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-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chloro-3-fluorophenyl)-6-(oxan-4-yl)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 154927529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).