2,5-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]benzenesulfonamide

C20H25Cl2N3O2S — CID 43956534

IUPAC2,5-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]benzenesulfonamide
SMILESCN(C)c1ccc(C(CNS(=O)(=O)c2cc(Cl)ccc2Cl)N2CCCC2)cc1
InChIInChI=1S/C20H25Cl2N3O2S/c1-24(2)17-8-5-15(6-9-17)19(25-11-3-4-12-25)14-23-28(26,27)20-13-16(21)7-10-18(20)22/h5-10,13,19,23H,3-4,11-12,14H2,1-2H3
InChIKeyXEXCLENOZFHQLM-UHFFFAOYSA-N
MW442.41 g/mol
LogP4.17
Rot. Bonds7

About 2,5-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]benzenesulfonamide

2,5-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]benzenesulfonamide (PubChem CID 43956534) has the molecular formula C20H25Cl2N3O2S and a molecular weight of 442.41 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]benzenesulfonamide
PubChem CID43956534
Molecular FormulaC20H25Cl2N3O2S
Molecular Weight442.41 g/mol
Exact Mass441.10
IUPAC Name2,5-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]benzenesulfonamide
SMILESCN(C)c1ccc(C(CNS(=O)(=O)c2cc(Cl)ccc2Cl)N2CCCC2)cc1
InChIInChI=1S/C20H25Cl2N3O2S/c1-24(2)17-8-5-15(6-9-17)19(25-11-3-4-12-25)14-23-28(26,27)20-13-16(21)7-10-18(20)22/h5-10,13,19,23H,3-4,11-12,14H2,1-2H3
InChIKeyXEXCLENOZFHQLM-UHFFFAOYSA-N
XLogP4.17
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 54.17
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

2,5-dichloro-N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzenesulfonamide
CID 43956613
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide
CID 43956561
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 27420810
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 7498118
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]methanesulfonamide
CID 7497982
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4-dimethylbenzenesulfonamide
CID 7498006
4-chloro-2-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 55689576
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-fluorobenzenesulfonamide
CID 7498058
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
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2,4,5-trimethylbenzenesulfonamide
CID 7498215
5-chloro-2-methyl-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 16932884

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]benzenesulfonamide (CID 43956534) is 2,5-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]benzenesulfonamide is CN(C)c1ccc(C(CNS(=O)(=O)c2cc(Cl)ccc2Cl)N2CCCC2)cc1.
What is the InChIKey of 2,5-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
The InChIKey is XEXCLENOZFHQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N3O2S/c1-24(2)17-8-5-15(6-9-17)19(25-11-3-4-12-25)14-23-28(26,27)20-13-16(21)7-10-18(20)22/h5-10,13,19,23H,3-4,11-12,14H2,1-2H3.
What are the key properties of 2,5-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
2,5-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]benzenesulfonamide has a molecular weight of 442.41 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]benzenesulfonamide is sourced from PubChem (CID 43956534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).