N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,4-dimethylbenzenesulfonamide

C22H32N3O3S+ — CID 7498210

IUPACN-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)c(C)c1
InChIInChI=1S/C22H31N3O3S/c1-17-5-10-22(18(2)15-17)29(26,27)23-16-21(25-11-13-28-14-12-25)19-6-8-20(9-7-19)24(3)4/h5-10,15,21,23H,11-14,16H2,1-4H3/p+1/t21-/m0/s1
InChIKeyIIJFWSJQJXMTCB-NRFANRHFSA-O
MW418.58 g/mol
LogP1.30
Rot. Bonds7

About N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,4-dimethylbenzenesulfonamide

N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,4-dimethylbenzenesulfonamide (PubChem CID 7498210) has the molecular formula C22H32N3O3S+ and a molecular weight of 418.58 g/mol. Its IUPAC name is N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,4-dimethylbenzenesulfonamide
PubChem CID7498210
Molecular FormulaC22H32N3O3S+
Molecular Weight418.58 g/mol
Exact Mass418.22
IUPAC NameN-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)c(C)c1
InChIInChI=1S/C22H31N3O3S/c1-17-5-10-22(18(2)15-17)29(26,27)23-16-21(25-11-13-28-14-12-25)19-6-8-20(9-7-19)24(3)4/h5-10,15,21,23H,11-14,16H2,1-4H3/p+1/t21-/m0/s1
InChIKeyIIJFWSJQJXMTCB-NRFANRHFSA-O
XLogP1.30
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methylbenzenesulfonamide
CID 7498204
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]methanesulfonamide
CID 7498184
1-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]methanesulfonamide
CID 7498271
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 7498027
2-methoxy-4,5-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]benzenesulfonamide
CID 9125339
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2-methylbenzenesulfonamide
CID 7498408
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,3-dimethylbenzenesulfonamide
CID 7498180
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-fluorobenzenesulfonamide
CID 7498049
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-3-methylbenzamide
CID 7496907
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]acetamide
CID 7496841
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2-fluorobenzenesulfonamide
CID 7498356
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]naphthalene-1-sulfonamide
CID 7498156

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,4-dimethylbenzenesulfonamide (CID 7498210) is N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)c(C)c1.
What is the InChIKey of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,4-dimethylbenzenesulfonamide?
The InChIKey is IIJFWSJQJXMTCB-NRFANRHFSA-O. The full InChI is InChI=1S/C22H31N3O3S/c1-17-5-10-22(18(2)15-17)29(26,27)23-16-21(25-11-13-28-14-12-25)19-6-8-20(9-7-19)24(3)4/h5-10,15,21,23H,11-14,16H2,1-4H3/p+1/t21-/m0/s1.
What are the key properties of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,4-dimethylbenzenesulfonamide?
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,4-dimethylbenzenesulfonamide has a molecular weight of 418.58 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 7498210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).