N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4-dimethylbenzenesulfonamide

C22H31N3O2S — CID 7498006

IUPACN-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCCC2)cc1C
InChIInChI=1S/C22H31N3O2S/c1-17-7-12-21(15-18(17)2)28(26,27)23-16-22(25-13-5-6-14-25)19-8-10-20(11-9-19)24(3)4/h7-12,15,22-23H,5-6,13-14,16H2,1-4H3/t22-/m0/s1
InChIKeyQOHTVBJGMDKFMJ-QFIPXVFZSA-N
MW401.58 g/mol
LogP3.48
Rot. Bonds7

About N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4-dimethylbenzenesulfonamide

N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4-dimethylbenzenesulfonamide (PubChem CID 7498006) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4-dimethylbenzenesulfonamide
PubChem CID7498006
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC NameN-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCCC2)cc1C
InChIInChI=1S/C22H31N3O2S/c1-17-7-12-21(15-18(17)2)28(26,27)23-16-22(25-13-5-6-14-25)19-8-10-20(11-9-19)24(3)4/h7-12,15,22-23H,5-6,13-14,16H2,1-4H3/t22-/m0/s1
InChIKeyQOHTVBJGMDKFMJ-QFIPXVFZSA-N
XLogP3.48
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.48
H-Bond Donors ≤ 51
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-(4-methylpiperazin-1-yl)ethyl]-3,4-dimethylbenzenesulfonamide
CID 7498345
N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3,4-dimethylbenzenesulfonamide
CID 43956567
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]naphthalene-2-sulfonamide
CID 7498084
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-fluorobenzenesulfonamide
CID 7498058
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 7498118
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide
CID 43956561
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]methanesulfonamide
CID 7497982
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 27476690
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]thiophene-2-sulfonamide
CID 20962695
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2,4,5-trimethylbenzenesulfonamide
CID 7498215
2,5-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 43956534
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43957097

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4-dimethylbenzenesulfonamide (CID 7498006) is N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCCC2)cc1C.
What is the InChIKey of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is QOHTVBJGMDKFMJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-17-7-12-21(15-18(17)2)28(26,27)23-16-22(25-13-5-6-14-25)19-8-10-20(11-9-19)24(3)4/h7-12,15,22-23H,5-6,13-14,16H2,1-4H3/t22-/m0/s1.
What are the key properties of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4-dimethylbenzenesulfonamide?
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 401.58 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 7498006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).