(3R,5S)-1-[[7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-9,10-dinitroso-9,10-dihydroanthracen-2-yl]sulfonyl]-3,5-dimethylpiperidine

C28H36N4O6S2 — CID 91193182

IUPAC(3R,5S)-1-[[7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-9,10-dinitroso-9,10-dihydroanthracen-2-yl]sulfonyl]-3,5-dimethylpiperidine
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)C(N=O)c2cc(S(=O)(=O)N4C[C@H](C)C[C@H](C)C4)ccc2C3N=O)C1
InChIInChI=1S/C28H36N4O6S2/c1-17-9-18(2)14-31(13-17)39(35,36)21-5-7-23-25(11-21)28(30-34)26-12-22(6-8-24(26)27(23)29-33)40(37,38)32-15-19(3)10-20(4)16-32/h5-8,11-12,17-20,27-28H,9-10,13-16H2,1-4H3/t17-,18+,19-,20+,27?,28?
InChIKeyLQQUOMJXUXVPRB-IOTKHNBZSA-N
MW588.75 g/mol
LogP5.04
Rot. Bonds6

About (3R,5S)-1-[[7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-9,10-dinitroso-9,10-dihydroanthracen-2-yl]sulfonyl]-3,5-dimethylpiperidine

(3R,5S)-1-[[7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-9,10-dinitroso-9,10-dihydroanthracen-2-yl]sulfonyl]-3,5-dimethylpiperidine (PubChem CID 91193182) has the molecular formula C28H36N4O6S2 and a molecular weight of 588.75 g/mol. Its IUPAC name is (3R,5S)-1-[[7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-9,10-dinitroso-9,10-dihydroanthracen-2-yl]sulfonyl]-3,5-dimethylpiperidine.

Molecular Properties

Compound Name(3R,5S)-1-[[7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-9,10-dinitroso-9,10-dihydroanthracen-2-yl]sulfonyl]-3,5-dimethylpiperidine
PubChem CID91193182
Molecular FormulaC28H36N4O6S2
Molecular Weight588.75 g/mol
Exact Mass588.21
IUPAC Name(3R,5S)-1-[[7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-9,10-dinitroso-9,10-dihydroanthracen-2-yl]sulfonyl]-3,5-dimethylpiperidine
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)C(N=O)c2cc(S(=O)(=O)N4C[C@H](C)C[C@H](C)C4)ccc2C3N=O)C1
InChIInChI=1S/C28H36N4O6S2/c1-17-9-18(2)14-31(13-17)39(35,36)21-5-7-23-25(11-21)28(30-34)26-12-22(6-8-24(26)27(23)29-33)40(37,38)32-15-19(3)10-20(4)16-32/h5-8,11-12,17-20,27-28H,9-10,13-16H2,1-4H3/t17-,18+,19-,20+,27?,28?
InChIKeyLQQUOMJXUXVPRB-IOTKHNBZSA-N
XLogP5.04
TPSA133.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3R,5S)-1-[[7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-9,10-dinitroso-9,10-dihydroanthracen-2-yl]sulfonyl]-3,5-dimethylpiperidine with MolForge

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Related Compounds

1-(3-chlorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 18074509
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride
CID 50987777
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 94176618
(3R,5R)-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 755984
3,5-dimethyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 17441399
1-(4-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 2950793
(3R,5R)-3,5-dimethyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 902590
1-(4-azidophenyl)sulfonyl-3,5-dimethylpiperidine
CID 151718786
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline
CID 9280658
(3S,5S)-1-(4-chloro-3-methoxyphenyl)sulfonyl-3,5-dimethylpiperidine
CID 27244442
(3S,5S)-1-[3-(methoxymethyl)phenyl]sulfonyl-3,5-dimethylpiperidine
CID 95739230

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[[7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-9,10-dinitroso-9,10-dihydroanthracen-2-yl]sulfonyl]-3,5-dimethylpiperidine?
The IUPAC name of (3R,5S)-1-[[7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-9,10-dinitroso-9,10-dihydroanthracen-2-yl]sulfonyl]-3,5-dimethylpiperidine (CID 91193182) is (3R,5S)-1-[[7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-9,10-dinitroso-9,10-dihydroanthracen-2-yl]sulfonyl]-3,5-dimethylpiperidine.
What is the SMILES notation for (3R,5S)-1-[[7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-9,10-dinitroso-9,10-dihydroanthracen-2-yl]sulfonyl]-3,5-dimethylpiperidine?
The canonical SMILES for (3R,5S)-1-[[7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-9,10-dinitroso-9,10-dihydroanthracen-2-yl]sulfonyl]-3,5-dimethylpiperidine is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)C(N=O)c2cc(S(=O)(=O)N4C[C@H](C)C[C@H](C)C4)ccc2C3N=O)C1.
What is the InChIKey of (3R,5S)-1-[[7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-9,10-dinitroso-9,10-dihydroanthracen-2-yl]sulfonyl]-3,5-dimethylpiperidine?
The InChIKey is LQQUOMJXUXVPRB-IOTKHNBZSA-N. The full InChI is InChI=1S/C28H36N4O6S2/c1-17-9-18(2)14-31(13-17)39(35,36)21-5-7-23-25(11-21)28(30-34)26-12-22(6-8-24(26)27(23)29-33)40(37,38)32-15-19(3)10-20(4)16-32/h5-8,11-12,17-20,27-28H,9-10,13-16H2,1-4H3/t17-,18+,19-,20+,27?,28?.
What are the key properties of (3R,5S)-1-[[7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-9,10-dinitroso-9,10-dihydroanthracen-2-yl]sulfonyl]-3,5-dimethylpiperidine?
(3R,5S)-1-[[7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-9,10-dinitroso-9,10-dihydroanthracen-2-yl]sulfonyl]-3,5-dimethylpiperidine has a molecular weight of 588.75 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[[7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-9,10-dinitroso-9,10-dihydroanthracen-2-yl]sulfonyl]-3,5-dimethylpiperidine is sourced from PubChem (CID 91193182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).