methyl N-[2-[2-[2-[(2S,6S)-6-[(4-chlorophenyl)sulfonylmethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate

C23H28ClN3O6S — CID 139398009

IUPACmethyl N-[2-[2-[2-[(2S,6S)-6-[(4-chlorophenyl)sulfonylmethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)Nc1ccccc1CC[C@H]1CNC[C@@H](CS(=O)(=O)c2ccc(Cl)cc2)O1
InChIInChI=1S/C23H28ClN3O6S/c1-32-23(29)26-14-22(28)27-21-5-3-2-4-16(21)6-9-18-12-25-13-19(33-18)15-34(30,31)20-10-7-17(24)8-11-20/h2-5,7-8,10-11,18-19,25H,6,9,12-15H2,1H3,(H,26,29)(H,27,28)/t18-,19-/m0/s1
InChIKeyLETJYPQTALQEPS-OALUTQOASA-N
MW510.01 g/mol
LogP2.40
Rot. Bonds9

About methyl N-[2-[2-[2-[(2S,6S)-6-[(4-chlorophenyl)sulfonylmethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate

methyl N-[2-[2-[2-[(2S,6S)-6-[(4-chlorophenyl)sulfonylmethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate (PubChem CID 139398009) has the molecular formula C23H28ClN3O6S and a molecular weight of 510.01 g/mol. Its IUPAC name is methyl N-[2-[2-[2-[(2S,6S)-6-[(4-chlorophenyl)sulfonylmethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-[2-[(2S,6S)-6-[(4-chlorophenyl)sulfonylmethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate
PubChem CID139398009
Molecular FormulaC23H28ClN3O6S
Molecular Weight510.01 g/mol
Exact Mass509.14
IUPAC Namemethyl N-[2-[2-[2-[(2S,6S)-6-[(4-chlorophenyl)sulfonylmethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)Nc1ccccc1CC[C@H]1CNC[C@@H](CS(=O)(=O)c2ccc(Cl)cc2)O1
InChIInChI=1S/C23H28ClN3O6S/c1-32-23(29)26-14-22(28)27-21-5-3-2-4-16(21)6-9-18-12-25-13-19(33-18)15-34(30,31)20-10-7-17(24)8-11-20/h2-5,7-8,10-11,18-19,25H,6,9,12-15H2,1H3,(H,26,29)(H,27,28)/t18-,19-/m0/s1
InChIKeyLETJYPQTALQEPS-OALUTQOASA-N
XLogP2.40
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.01
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

benzylbenzene;ethane;methyl N-[2-[2-[2-[6-[(1S)-2-(4-methylphenyl)sulfanylcyclopropyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate
CID 144915298
methyl N-[2-[2-[2-[5-[2-[2-(benzylcarbamoylamino)phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate
CID 123604377
methyl N-[(2R,3S)-1-[2-[2-[(2R)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3-phenyl-3-pyridin-4-ylpropan-2-yl]carbamate
CID 163509379
methyl N-[2-oxo-2-[2-[2-[(2R,5R)-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]ethyl]carbamate
CID 144871012
methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-chlorophenyl)sulfinylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 118187672
2-(4-chlorophenyl)sulfonyl-N-(2-ethylphenyl)acetamide
CID 24655866
methyl N-[2-(2-methylanilino)-2-oxoethyl]carbamate
CID 112996068
(2R,6R)-2-[2-(4-chlorophenyl)ethyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid
CID 130275569
methyl N-[(2S)-4-[2-[2-[(6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate
CID 153118436
benzylbenzene;methyl N-[2-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate
CID 144915293
methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(4-fluorophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 118362990
methyl N-[1-[2-[2-[6-[(4-bromo-2-fluorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 123825035

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[2-[(2S,6S)-6-[(4-chlorophenyl)sulfonylmethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-[2-[2-[(2S,6S)-6-[(4-chlorophenyl)sulfonylmethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate (CID 139398009) is methyl N-[2-[2-[2-[(2S,6S)-6-[(4-chlorophenyl)sulfonylmethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-[2-[(2S,6S)-6-[(4-chlorophenyl)sulfonylmethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-[2-[2-[(2S,6S)-6-[(4-chlorophenyl)sulfonylmethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate is COC(=O)NCC(=O)Nc1ccccc1CC[C@H]1CNC[C@@H](CS(=O)(=O)c2ccc(Cl)cc2)O1.
What is the InChIKey of methyl N-[2-[2-[2-[(2S,6S)-6-[(4-chlorophenyl)sulfonylmethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate?
The InChIKey is LETJYPQTALQEPS-OALUTQOASA-N. The full InChI is InChI=1S/C23H28ClN3O6S/c1-32-23(29)26-14-22(28)27-21-5-3-2-4-16(21)6-9-18-12-25-13-19(33-18)15-34(30,31)20-10-7-17(24)8-11-20/h2-5,7-8,10-11,18-19,25H,6,9,12-15H2,1H3,(H,26,29)(H,27,28)/t18-,19-/m0/s1.
What are the key properties of methyl N-[2-[2-[2-[(2S,6S)-6-[(4-chlorophenyl)sulfonylmethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate?
methyl N-[2-[2-[2-[(2S,6S)-6-[(4-chlorophenyl)sulfonylmethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 510.01 g/mol, XLogP of 2.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-[2-[(2S,6S)-6-[(4-chlorophenyl)sulfonylmethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 139398009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).