N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-methoxy-5-methylbenzenesulfonamide

C22H32N3O3S+ — CID 7498027

IUPACN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1
InChIInChI=1S/C22H31N3O3S/c1-17-7-12-21(28-4)22(15-17)29(26,27)23-16-20(25-13-5-6-14-25)18-8-10-19(11-9-18)24(2)3/h7-12,15,20,23H,5-6,13-14,16H2,1-4H3/p+1/t20-/m1/s1
InChIKeyRUJBSJSWBYABMS-HXUWFJFHSA-O
MW418.58 g/mol
LogP1.77
Rot. Bonds8

About N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-methoxy-5-methylbenzenesulfonamide

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-methoxy-5-methylbenzenesulfonamide (PubChem CID 7498027) has the molecular formula C22H32N3O3S+ and a molecular weight of 418.58 g/mol. Its IUPAC name is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-methoxy-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-methoxy-5-methylbenzenesulfonamide
PubChem CID7498027
Molecular FormulaC22H32N3O3S+
Molecular Weight418.58 g/mol
Exact Mass418.22
IUPAC NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1
InChIInChI=1S/C22H31N3O3S/c1-17-7-12-21(28-4)22(15-17)29(26,27)23-16-20(25-13-5-6-14-25)18-8-10-19(11-9-18)24(2)3/h7-12,15,20,23H,5-6,13-14,16H2,1-4H3/p+1/t20-/m1/s1
InChIKeyRUJBSJSWBYABMS-HXUWFJFHSA-O
XLogP1.77
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 51.77
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-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 7498021
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,3-dimethylbenzenesulfonamide
CID 7498180
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,4-dimethylbenzenesulfonamide
CID 7498210
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-fluorobenzenesulfonamide
CID 7498049
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-pyrrolidin-1-ium-1-ylethyl]naphthalene-1-sulfonamide
CID 7498156
2-methoxy-N-(2-methoxypropyl)-5-methylbenzenesulfonamide
CID 102697579
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-morpholin-4-ium-4-ylethyl]-4-methylbenzenesulfonamide
CID 7498204
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]naphthalene-2-sulfonamide
CID 7498083
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-ylethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 7498118

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-methoxy-5-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-methoxy-5-methylbenzenesulfonamide (CID 7498027) is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-methoxy-5-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-methoxy-5-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-methoxy-5-methylbenzenesulfonamide is COc1ccc(C)cc1S(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1.
What is the InChIKey of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-methoxy-5-methylbenzenesulfonamide?
The InChIKey is RUJBSJSWBYABMS-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H31N3O3S/c1-17-7-12-21(28-4)22(15-17)29(26,27)23-16-20(25-13-5-6-14-25)18-8-10-19(11-9-18)24(2)3/h7-12,15,20,23H,5-6,13-14,16H2,1-4H3/p+1/t20-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-methoxy-5-methylbenzenesulfonamide?
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-methoxy-5-methylbenzenesulfonamide has a molecular weight of 418.58 g/mol, XLogP of 1.77, 8 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-pyrrolidin-1-ium-1-ylethyl]-2-methoxy-5-methylbenzenesulfonamide is sourced from PubChem (CID 7498027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).