N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide

C21H29N3O2S — CID 43956561

IUPACN-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)NCC(c1ccc(N(C)C)cc1)N1CCCC1
InChIInChI=1S/C21H29N3O2S/c1-17-8-4-5-9-21(17)27(25,26)22-16-20(24-14-6-7-15-24)18-10-12-19(13-11-18)23(2)3/h4-5,8-13,20,22H,6-7,14-16H2,1-3H3
InChIKeySKZHPZCFLAFFNZ-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.18
Rot. Bonds7

About N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide

N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide (PubChem CID 43956561) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide
PubChem CID43956561
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC NameN-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)NCC(c1ccc(N(C)C)cc1)N1CCCC1
InChIInChI=1S/C21H29N3O2S/c1-17-8-4-5-9-21(17)27(25,26)22-16-20(24-14-6-7-15-24)18-10-12-19(13-11-18)23(2)3/h4-5,8-13,20,22H,6-7,14-16H2,1-3H3
InChIKeySKZHPZCFLAFFNZ-UHFFFAOYSA-N
XLogP3.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.18
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-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 7498118
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4-dimethylbenzenesulfonamide
CID 7498006
N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide
CID 110287526
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-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]naphthalene-2-sulfonamide
CID 7498084
2,5-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 43956534
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 27420810
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-fluorobenzenesulfonamide
CID 7498058
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2,4,5-trimethylbenzenesulfonamide
CID 7498215
N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]naphthalene-1-sulfonamide
CID 43957175
4-chloro-2-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 55689576

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide (CID 43956561) is N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide is Cc1ccccc1S(=O)(=O)NCC(c1ccc(N(C)C)cc1)N1CCCC1.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide?
The InChIKey is SKZHPZCFLAFFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-17-8-4-5-9-21(17)27(25,26)22-16-20(24-14-6-7-15-24)18-10-12-19(13-11-18)23(2)3/h4-5,8-13,20,22H,6-7,14-16H2,1-3H3.
What are the key properties of N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide?
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide has a molecular weight of 387.55 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 43956561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).