methyl (2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]-2-(4-oxocyclohexyl)acetate

C23H27NO6S — CID 86588856

IUPACmethyl (2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]-2-(4-oxocyclohexyl)acetate
SMILESCOC(=O)[C@@H](C1CCC(=O)CC1)N(C)S(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H27NO6S/c1-24(22(23(26)30-3)18-4-10-19(25)11-5-18)31(27,28)21-14-8-17(9-15-21)16-6-12-20(29-2)13-7-16/h6-9,12-15,18,22H,4-5,10-11H2,1-3H3/t22-/m1/s1
InChIKeyRVPNBPATCNRCRF-JOCHJYFZSA-N
MW445.54 g/mol
LogP3.28
Rot. Bonds7

About methyl (2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]-2-(4-oxocyclohexyl)acetate

methyl (2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]-2-(4-oxocyclohexyl)acetate (PubChem CID 86588856) has the molecular formula C23H27NO6S and a molecular weight of 445.54 g/mol. Its IUPAC name is methyl (2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]-2-(4-oxocyclohexyl)acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]-2-(4-oxocyclohexyl)acetate
PubChem CID86588856
Molecular FormulaC23H27NO6S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC Namemethyl (2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]-2-(4-oxocyclohexyl)acetate
SMILESCOC(=O)[C@@H](C1CCC(=O)CC1)N(C)S(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H27NO6S/c1-24(22(23(26)30-3)18-4-10-19(25)11-5-18)31(27,28)21-14-8-17(9-15-21)16-6-12-20(29-2)13-7-16/h6-9,12-15,18,22H,4-5,10-11H2,1-3H3/t22-/m1/s1
InChIKeyRVPNBPATCNRCRF-JOCHJYFZSA-N
XLogP3.28
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]-2-(4-oxocyclohexyl)acetate with MolForge

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Related Compounds

2-(1,5-dioxaspiro[5.5]undecan-9-yl)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]acetic acid
CID 10206608
4-(4-methoxyphenyl)-N-methyl-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]benzenesulfonamide
CID 90801739
(2R)-2-cyclohexyl-N-hydroxy-2-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]acetamide
CID 20683090
N-(4-aminocyclohexyl)-4-methoxy-N-methylbenzenesulfonamide
CID 79122048
N-cyclopropyl-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 894252
N-[(1S,2R)-2-hydroxycyclohexyl]-4-methoxy-N-methylbenzenesulfonamide
CID 124758353
methyl (2R,3S)-3-hydroxy-3-[4-(methoxymethoxy)phenyl]-2-[methyl-(4-nitrophenyl)sulfonylamino]propanoate
CID 102066582
4-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 715058
N'-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]butanimidamide
CID 76987843
4-methoxy-N'-(3-oxocyclohexyl)benzenesulfonohydrazide
CID 142647446
(2R)-2-cyclohexyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 22860040
4-(4-methoxyphenyl)-N-propan-2-yloxybenzenesulfonamide
CID 122212592

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]-2-(4-oxocyclohexyl)acetate?
The IUPAC name of methyl (2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]-2-(4-oxocyclohexyl)acetate (CID 86588856) is methyl (2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]-2-(4-oxocyclohexyl)acetate.
What is the SMILES notation for methyl (2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]-2-(4-oxocyclohexyl)acetate?
The canonical SMILES for methyl (2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]-2-(4-oxocyclohexyl)acetate is COC(=O)[C@@H](C1CCC(=O)CC1)N(C)S(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1.
What is the InChIKey of methyl (2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]-2-(4-oxocyclohexyl)acetate?
The InChIKey is RVPNBPATCNRCRF-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H27NO6S/c1-24(22(23(26)30-3)18-4-10-19(25)11-5-18)31(27,28)21-14-8-17(9-15-21)16-6-12-20(29-2)13-7-16/h6-9,12-15,18,22H,4-5,10-11H2,1-3H3/t22-/m1/s1.
What are the key properties of methyl (2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]-2-(4-oxocyclohexyl)acetate?
methyl (2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]-2-(4-oxocyclohexyl)acetate has a molecular weight of 445.54 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]-2-(4-oxocyclohexyl)acetate is sourced from PubChem (CID 86588856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).