N-[(1R,2R)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide

C22H23N2O3S+ — CID 6972175

IUPACN-[(1R,2R)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@H]1[NH+]1CCOCC1)c1ccccc1
InChIInChI=1S/C22H22N2O3S/c25-28(26,17-8-2-1-3-9-17)23-21-18-10-4-6-16-7-5-11-19(20(16)18)22(21)24-12-14-27-15-13-24/h1-11,21-23H,12-15H2/p+1/t21-,22-/m1/s1
InChIKeyMXESZYJPEOCGAP-FGZHOGPDSA-O
MW395.50 g/mol
LogP1.83
Rot. Bonds4

About N-[(1R,2R)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide

N-[(1R,2R)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide (PubChem CID 6972175) has the molecular formula C22H23N2O3S+ and a molecular weight of 395.50 g/mol. Its IUPAC name is N-[(1R,2R)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
PubChem CID6972175
Molecular FormulaC22H23N2O3S+
Molecular Weight395.50 g/mol
Exact Mass395.14
IUPAC NameN-[(1R,2R)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@H]1[NH+]1CCOCC1)c1ccccc1
InChIInChI=1S/C22H22N2O3S/c25-28(26,17-8-2-1-3-9-17)23-21-18-10-4-6-16-7-5-11-19(20(16)18)22(21)24-12-14-27-15-13-24/h1-11,21-23H,12-15H2/p+1/t21-,22-/m1/s1
InChIKeyMXESZYJPEOCGAP-FGZHOGPDSA-O
XLogP1.83
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R,2S)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]methanesulfonamide
CID 7126898
N-[(1R,2S)-2-chloro-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 7126086
N-[(1S,2S)-2-chloro-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 7126087
N-[(1R,2R)-2-(diethylamino)-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 7014374
[(1S,2S)-2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-diethylazanium
CID 7014367
N-[(1S,2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 2345278
N-[(1R,2S)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 1167688
N-[(1R,2S)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 1167604
4-chloro-N-[2-(dimethylamino)-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 2898123
4-[2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-phenylpiperazine-1-carbothioamide
CID 3792361
4-[(1R,2S)-2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide
CID 28503022
4-chloro-N-[(1R,2R)-2-pyrimidin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 1167663

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?
The IUPAC name of N-[(1R,2R)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide (CID 6972175) is N-[(1R,2R)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide is O=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@H]1[NH+]1CCOCC1)c1ccccc1.
What is the InChIKey of N-[(1R,2R)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?
The InChIKey is MXESZYJPEOCGAP-FGZHOGPDSA-O. The full InChI is InChI=1S/C22H22N2O3S/c25-28(26,17-8-2-1-3-9-17)23-21-18-10-4-6-16-7-5-11-19(20(16)18)22(21)24-12-14-27-15-13-24/h1-11,21-23H,12-15H2/p+1/t21-,22-/m1/s1.
What are the key properties of N-[(1R,2R)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?
N-[(1R,2R)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide has a molecular weight of 395.50 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide is sourced from PubChem (CID 6972175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).