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

C17H21N2O3S+ — CID 7126898

IUPACN-[(1R,2S)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1c2cccc3cccc(c23)[C@@H]1[NH+]1CCOCC1
InChIInChI=1S/C17H20N2O3S/c1-23(20,21)18-16-13-6-2-4-12-5-3-7-14(15(12)13)17(16)19-8-10-22-11-9-19/h2-7,16-18H,8-11H2,1H3/p+1/t16-,17+/m1/s1
InChIKeyDIRZRJPKBPDNAD-SJORKVTESA-O
MW333.43 g/mol
LogP0.40
Rot. Bonds3

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

N-[(1R,2S)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]methanesulfonamide (PubChem CID 7126898) has the molecular formula C17H21N2O3S+ and a molecular weight of 333.43 g/mol. Its IUPAC name is N-[(1R,2S)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]methanesulfonamide
PubChem CID7126898
Molecular FormulaC17H21N2O3S+
Molecular Weight333.43 g/mol
Exact Mass333.13
IUPAC NameN-[(1R,2S)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1c2cccc3cccc(c23)[C@@H]1[NH+]1CCOCC1
InChIInChI=1S/C17H20N2O3S/c1-23(20,21)18-16-13-6-2-4-12-5-3-7-14(15(12)13)17(16)19-8-10-22-11-9-19/h2-7,16-18H,8-11H2,1H3/p+1/t16-,17+/m1/s1
InChIKeyDIRZRJPKBPDNAD-SJORKVTESA-O
XLogP0.40
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R,2R)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 6972175
N-[(1S,2S)-2-morpholin-4-yl-1,2-dihydroacenaphthylen-1-yl]methanesulfonamide
CID 892430
N-[(1R,2R)-2-piperidin-1-yl-1,2-dihydroacenaphthylen-1-yl]methanesulfonamide
CID 892288
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-[(4R)-3,4-dihydro-2H-chromen-4-yl]methanesulfonamide
CID 94197081
1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine
CID 5254671
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
CID 103684490
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
CID 103684497
N-[(1R,2R)-2-(diethylamino)-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 7014374
N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
CID 95318308
(1R,2R)-2-(methylamino)-1,2-dihydroacenaphthylen-1-ol
CID 45098940

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]methanesulfonamide?
The IUPAC name of N-[(1R,2S)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]methanesulfonamide (CID 7126898) is N-[(1R,2S)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]methanesulfonamide.
What is the SMILES notation for N-[(1R,2S)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]methanesulfonamide?
The canonical SMILES for N-[(1R,2S)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]methanesulfonamide is CS(=O)(=O)N[C@@H]1c2cccc3cccc(c23)[C@@H]1[NH+]1CCOCC1.
What is the InChIKey of N-[(1R,2S)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]methanesulfonamide?
The InChIKey is DIRZRJPKBPDNAD-SJORKVTESA-O. The full InChI is InChI=1S/C17H20N2O3S/c1-23(20,21)18-16-13-6-2-4-12-5-3-7-14(15(12)13)17(16)19-8-10-22-11-9-19/h2-7,16-18H,8-11H2,1H3/p+1/t16-,17+/m1/s1.
What are the key properties of N-[(1R,2S)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]methanesulfonamide?
N-[(1R,2S)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]methanesulfonamide has a molecular weight of 333.43 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]methanesulfonamide is sourced from PubChem (CID 7126898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).