N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide

C23H33N3O3S — CID 7498118

IUPACN-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCCC1
InChIInChI=1S/C23H33N3O3S/c1-17-14-22(29-5)23(15-18(17)2)30(27,28)24-16-21(26-12-6-7-13-26)19-8-10-20(11-9-19)25(3)4/h8-11,14-15,21,24H,6-7,12-13,16H2,1-5H3/t21-/m0/s1
InChIKeyTUFHWXZFPNVACL-NRFANRHFSA-N
MW431.60 g/mol
LogP3.49
Rot. Bonds8

About N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide

N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide (PubChem CID 7498118) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
PubChem CID7498118
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC NameN-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCCC1
InChIInChI=1S/C23H33N3O3S/c1-17-14-22(29-5)23(15-18(17)2)30(27,28)24-16-21(26-12-6-7-13-26)19-8-10-20(11-9-19)25(3)4/h8-11,14-15,21,24H,6-7,12-13,16H2,1-5H3/t21-/m0/s1
InChIKeyTUFHWXZFPNVACL-NRFANRHFSA-N
XLogP3.49
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide
CID 43956561
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4-dimethylbenzenesulfonamide
CID 7498006
2-methoxy-4,5-dimethyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 22694281
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2,4,5-trimethylbenzenesulfonamide
CID 7498215
2-methoxy-4,5-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 9125340
2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 55352494
2,5-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 43956534
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]methanesulfonamide
CID 7497982
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]thiophene-2-sulfonamide
CID 20962695
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-fluorobenzenesulfonamide
CID 7498058
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3,4-dimethylbenzenesulfonamide
CID 7498345
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,4-dimethylbenzenesulfonamide
CID 46799908

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide (CID 7498118) is N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide is COc1cc(C)c(C)cc1S(=O)(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCCC1.
What is the InChIKey of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The InChIKey is TUFHWXZFPNVACL-NRFANRHFSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-17-14-22(29-5)23(15-18(17)2)30(27,28)24-16-21(26-12-6-7-13-26)19-8-10-20(11-9-19)25(3)4/h8-11,14-15,21,24H,6-7,12-13,16H2,1-5H3/t21-/m0/s1.
What are the key properties of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide has a molecular weight of 431.60 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 7498118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).