N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methylbenzenesulfonamide

C21H30N3O3S+ — CID 7498204

IUPACN-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C21H29N3O3S/c1-17-4-10-20(11-5-17)28(25,26)22-16-21(24-12-14-27-15-13-24)18-6-8-19(9-7-18)23(2)3/h4-11,21-22H,12-16H2,1-3H3/p+1/t21-/m1/s1
InChIKeyOMIFVOPBVVLOKP-OAQYLSRUSA-O
MW404.56 g/mol
LogP1.00
Rot. Bonds7

About N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methylbenzenesulfonamide

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methylbenzenesulfonamide (PubChem CID 7498204) has the molecular formula C21H30N3O3S+ and a molecular weight of 404.56 g/mol. Its IUPAC name is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methylbenzenesulfonamide
PubChem CID7498204
Molecular FormulaC21H30N3O3S+
Molecular Weight404.56 g/mol
Exact Mass404.20
IUPAC NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C21H29N3O3S/c1-17-4-10-20(11-5-17)28(25,26)22-16-21(24-12-14-27-15-13-24)18-6-8-19(9-7-18)23(2)3/h4-11,21-22H,12-16H2,1-3H3/p+1/t21-/m1/s1
InChIKeyOMIFVOPBVVLOKP-OAQYLSRUSA-O
XLogP1.00
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 51.00
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'}

Analyze N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,4-dimethylbenzenesulfonamide
CID 7498210
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-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]naphthalene-2-sulfonamide
CID 7498083
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 7498021
4-methoxy-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide
CID 7384805
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]acetamide
CID 7496841
2-methoxy-4,5-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]benzenesulfonamide
CID 9125339
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-methylphenoxy)acetamide
CID 7496943
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 7498027
4-methyl-N-[(2S)-2-phenyl-2-piperazine-1,4-diium-1-ylethyl]benzenesulfonamide
CID 6967256
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,3-dimethylbenzenesulfonamide
CID 7498180

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methylbenzenesulfonamide (CID 7498204) is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)cc1.
What is the InChIKey of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methylbenzenesulfonamide?
The InChIKey is OMIFVOPBVVLOKP-OAQYLSRUSA-O. The full InChI is InChI=1S/C21H29N3O3S/c1-17-4-10-20(11-5-17)28(25,26)22-16-21(24-12-14-27-15-13-24)18-6-8-19(9-7-18)23(2)3/h4-11,21-22H,12-16H2,1-3H3/p+1/t21-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methylbenzenesulfonamide?
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methylbenzenesulfonamide has a molecular weight of 404.56 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 7498204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).