[(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(4-chlorophenyl)oxan-4-yl]-2-oxoethyl]carbamic acid

C33H38ClFN4O6S — CID 121377687

IUPAC[(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(4-chlorophenyl)oxan-4-yl]-2-oxoethyl]carbamic acid
SMILESC[C@H]1CNC[C@H](CCc2c(F)cccc2NC(=O)[C@@H](NC(=O)O)C2(c3ccc(Cl)cc3)CCOCC2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H38ClFN4O6S/c1-22-20-36-21-25(39(22)46(43,44)26-6-3-2-4-7-26)14-15-27-28(35)8-5-9-29(27)37-31(40)30(38-32(41)42)33(16-18-45-19-17-33)23-10-12-24(34)13-11-23/h2-13,22,25,30,36,38H,14-21H2,1H3,(H,37,40)(H,41,42)/t22-,25-,30+/m0/s1
InChIKeyLNEUQCRRLKOPAP-SGOMLOLCSA-N
MW673.21 g/mol
LogP4.79
Rot. Bonds10

About [(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(4-chlorophenyl)oxan-4-yl]-2-oxoethyl]carbamic acid

[(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(4-chlorophenyl)oxan-4-yl]-2-oxoethyl]carbamic acid (PubChem CID 121377687) has the molecular formula C33H38ClFN4O6S and a molecular weight of 673.21 g/mol. Its IUPAC name is [(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(4-chlorophenyl)oxan-4-yl]-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(4-chlorophenyl)oxan-4-yl]-2-oxoethyl]carbamic acid
PubChem CID121377687
Molecular FormulaC33H38ClFN4O6S
Molecular Weight673.21 g/mol
Exact Mass672.22
IUPAC Name[(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(4-chlorophenyl)oxan-4-yl]-2-oxoethyl]carbamic acid
SMILESC[C@H]1CNC[C@H](CCc2c(F)cccc2NC(=O)[C@@H](NC(=O)O)C2(c3ccc(Cl)cc3)CCOCC2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H38ClFN4O6S/c1-22-20-36-21-25(39(22)46(43,44)26-6-3-2-4-7-26)14-15-27-28(35)8-5-9-29(27)37-31(40)30(38-32(41)42)33(16-18-45-19-17-33)23-10-12-24(34)13-11-23/h2-13,22,25,30,36,38H,14-21H2,1H3,(H,37,40)(H,41,42)/t22-,25-,30+/m0/s1
InChIKeyLNEUQCRRLKOPAP-SGOMLOLCSA-N
XLogP4.79
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.21
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(4-chlorophenyl)oxan-4-yl]-2-oxoethyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(4-chlorophenyl)oxan-4-yl]-2-oxoethyl]carbamic acid?
The IUPAC name of [(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(4-chlorophenyl)oxan-4-yl]-2-oxoethyl]carbamic acid (CID 121377687) is [(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(4-chlorophenyl)oxan-4-yl]-2-oxoethyl]carbamic acid.
What is the SMILES notation for [(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(4-chlorophenyl)oxan-4-yl]-2-oxoethyl]carbamic acid?
The canonical SMILES for [(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(4-chlorophenyl)oxan-4-yl]-2-oxoethyl]carbamic acid is C[C@H]1CNC[C@H](CCc2c(F)cccc2NC(=O)[C@@H](NC(=O)O)C2(c3ccc(Cl)cc3)CCOCC2)N1S(=O)(=O)c1ccccc1.
What is the InChIKey of [(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(4-chlorophenyl)oxan-4-yl]-2-oxoethyl]carbamic acid?
The InChIKey is LNEUQCRRLKOPAP-SGOMLOLCSA-N. The full InChI is InChI=1S/C33H38ClFN4O6S/c1-22-20-36-21-25(39(22)46(43,44)26-6-3-2-4-7-26)14-15-27-28(35)8-5-9-29(27)37-31(40)30(38-32(41)42)33(16-18-45-19-17-33)23-10-12-24(34)13-11-23/h2-13,22,25,30,36,38H,14-21H2,1H3,(H,37,40)(H,41,42)/t22-,25-,30+/m0/s1.
What are the key properties of [(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(4-chlorophenyl)oxan-4-yl]-2-oxoethyl]carbamic acid?
[(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(4-chlorophenyl)oxan-4-yl]-2-oxoethyl]carbamic acid has a molecular weight of 673.21 g/mol, XLogP of 4.79, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(4-chlorophenyl)oxan-4-yl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 121377687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).