1-chloro-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide

C21H28ClFN4O2S — CID 43957226

IUPAC1-chloro-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide
SMILESCN(C)c1ccc(C(CNS(=O)(=O)CCl)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H28ClFN4O2S/c1-25(2)19-7-3-17(4-8-19)21(15-24-30(28,29)16-22)27-13-11-26(12-14-27)20-9-5-18(23)6-10-20/h3-10,21,24H,11-16H2,1-2H3
InChIKeyCTJAMVZCKPPWIP-UHFFFAOYSA-N
MW455.00 g/mol
LogP2.87
Rot. Bonds8

About 1-chloro-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide

1-chloro-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide (PubChem CID 43957226) has the molecular formula C21H28ClFN4O2S and a molecular weight of 455.00 g/mol. Its IUPAC name is 1-chloro-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide
PubChem CID43957226
Molecular FormulaC21H28ClFN4O2S
Molecular Weight455.00 g/mol
Exact Mass454.16
IUPAC Name1-chloro-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide
SMILESCN(C)c1ccc(C(CNS(=O)(=O)CCl)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H28ClFN4O2S/c1-25(2)19-7-3-17(4-8-19)21(15-24-30(28,29)16-22)27-13-11-26(12-14-27)20-9-5-18(23)6-10-20/h3-10,21,24H,11-16H2,1-2H3
InChIKeyCTJAMVZCKPPWIP-UHFFFAOYSA-N
XLogP2.87
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.00
LogP ≤ 52.87
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'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]thiophene-2-sulfonamide
CID 43957215
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]thiophene-2-sulfonamide
CID 27420842
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide
CID 43957211
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,5-dimethylbenzenesulfonamide
CID 43957235
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 43956934
N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]prop-2-ene-1-sulfonamide
CID 43957170
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 43957212
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 27420810
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]propane-2-sulfonamide
CID 7498433
2-(4-chlorophenyl)-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide
CID 43956917
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-fluorobenzenesulfonamide
CID 7498058
[2-[[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]amino]-2-oxoethyl] acetate
CID 43956984

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide?
The IUPAC name of 1-chloro-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide (CID 43957226) is 1-chloro-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide.
What is the SMILES notation for 1-chloro-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide?
The canonical SMILES for 1-chloro-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide is CN(C)c1ccc(C(CNS(=O)(=O)CCl)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-chloro-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide?
The InChIKey is CTJAMVZCKPPWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN4O2S/c1-25(2)19-7-3-17(4-8-19)21(15-24-30(28,29)16-22)27-13-11-26(12-14-27)20-9-5-18(23)6-10-20/h3-10,21,24H,11-16H2,1-2H3.
What are the key properties of 1-chloro-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide?
1-chloro-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide has a molecular weight of 455.00 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 43957226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).