(2R,3S,4R,6R)-3,4,5,6-tetrahydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyheptan-1-one

C25H34N2O8S — CID 166937441

IUPAC(2R,3S,4R,6R)-3,4,5,6-tetrahydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyheptan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](OCc3ccccc3)[C@@H](O)[C@H](O)C(O)[C@@H](C)O)CC2)cc1
InChIInChI=1S/C25H34N2O8S/c1-17-8-10-20(11-9-17)36(33,34)27-14-12-26(13-15-27)25(32)24(23(31)22(30)21(29)18(2)28)35-16-19-6-4-3-5-7-19/h3-11,18,21-24,28-31H,12-16H2,1-2H3/t18-,21?,22-,23+,24-/m1/s1
InChIKeyRIOVPGMGGWNSIX-CTSMQSTOSA-N
MW522.62 g/mol
LogP-0.12
Rot. Bonds10

About (2R,3S,4R,6R)-3,4,5,6-tetrahydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyheptan-1-one

(2R,3S,4R,6R)-3,4,5,6-tetrahydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyheptan-1-one (PubChem CID 166937441) has the molecular formula C25H34N2O8S and a molecular weight of 522.62 g/mol. Its IUPAC name is (2R,3S,4R,6R)-3,4,5,6-tetrahydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyheptan-1-one.

Molecular Properties

Compound Name(2R,3S,4R,6R)-3,4,5,6-tetrahydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyheptan-1-one
PubChem CID166937441
Molecular FormulaC25H34N2O8S
Molecular Weight522.62 g/mol
Exact Mass522.20
IUPAC Name(2R,3S,4R,6R)-3,4,5,6-tetrahydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyheptan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](OCc3ccccc3)[C@@H](O)[C@H](O)C(O)[C@@H](C)O)CC2)cc1
InChIInChI=1S/C25H34N2O8S/c1-17-8-10-20(11-9-17)36(33,34)27-14-12-26(13-15-27)25(32)24(23(31)22(30)21(29)18(2)28)35-16-19-6-4-3-5-7-19/h3-11,18,21-24,28-31H,12-16H2,1-2H3/t18-,21?,22-,23+,24-/m1/s1
InChIKeyRIOVPGMGGWNSIX-CTSMQSTOSA-N
XLogP-0.12
TPSA147.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4R,6R)-3,4,5,6-tetrahydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyheptan-1-one with MolForge

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Launch Full Analysis

Related Compounds

[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone
CID 1147933
(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 92672374
(2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 93239817
2-[benzyl(methyl)amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 27133695
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one
CID 107903486
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[benzyl(methyl)amino]propan-1-one
CID 9274787
N-methyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxo-1-phenylethyl]methanesulfonamide
CID 133187649
2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110797979
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 17191200
benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate
CID 166448326
benzyl N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 162415610
(1-benzylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46774180

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,6R)-3,4,5,6-tetrahydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyheptan-1-one?
The IUPAC name of (2R,3S,4R,6R)-3,4,5,6-tetrahydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyheptan-1-one (CID 166937441) is (2R,3S,4R,6R)-3,4,5,6-tetrahydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyheptan-1-one.
What is the SMILES notation for (2R,3S,4R,6R)-3,4,5,6-tetrahydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyheptan-1-one?
The canonical SMILES for (2R,3S,4R,6R)-3,4,5,6-tetrahydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyheptan-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](OCc3ccccc3)[C@@H](O)[C@H](O)C(O)[C@@H](C)O)CC2)cc1.
What is the InChIKey of (2R,3S,4R,6R)-3,4,5,6-tetrahydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyheptan-1-one?
The InChIKey is RIOVPGMGGWNSIX-CTSMQSTOSA-N. The full InChI is InChI=1S/C25H34N2O8S/c1-17-8-10-20(11-9-17)36(33,34)27-14-12-26(13-15-27)25(32)24(23(31)22(30)21(29)18(2)28)35-16-19-6-4-3-5-7-19/h3-11,18,21-24,28-31H,12-16H2,1-2H3/t18-,21?,22-,23+,24-/m1/s1.
What are the key properties of (2R,3S,4R,6R)-3,4,5,6-tetrahydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyheptan-1-one?
(2R,3S,4R,6R)-3,4,5,6-tetrahydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyheptan-1-one has a molecular weight of 522.62 g/mol, XLogP of -0.12, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,6R)-3,4,5,6-tetrahydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyheptan-1-one is sourced from PubChem (CID 166937441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).