N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]prop-2-ene-1-sulfonamide

C23H32N4O2S — CID 43957170

IUPACN-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]prop-2-ene-1-sulfonamide
SMILESC=CCS(=O)(=O)NCC(c1ccc(N(C)C)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H32N4O2S/c1-4-18-30(28,29)24-19-23(20-10-12-21(13-11-20)25(2)3)27-16-14-26(15-17-27)22-8-6-5-7-9-22/h4-13,23-24H,1,14-19H2,2-3H3
InChIKeyAMTYGDIMEVLXRT-UHFFFAOYSA-N
MW428.60 g/mol
LogP2.72
Rot. Bonds9

About N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]prop-2-ene-1-sulfonamide

N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]prop-2-ene-1-sulfonamide (PubChem CID 43957170) has the molecular formula C23H32N4O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]prop-2-ene-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]prop-2-ene-1-sulfonamide
PubChem CID43957170
Molecular FormulaC23H32N4O2S
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC NameN-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]prop-2-ene-1-sulfonamide
SMILESC=CCS(=O)(=O)NCC(c1ccc(N(C)C)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H32N4O2S/c1-4-18-30(28,29)24-19-23(20-10-12-21(13-11-20)25(2)3)27-16-14-26(15-17-27)22-8-6-5-7-9-22/h4-13,23-24H,1,14-19H2,2-3H3
InChIKeyAMTYGDIMEVLXRT-UHFFFAOYSA-N
XLogP2.72
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 52.72
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]propane-2-sulfonamide
CID 7498433
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 27420810
N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]naphthalene-1-sulfonamide
CID 43957175
N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide
CID 20962708
1-chloro-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide
CID 43957226
N-benzyl-N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]oxamide
CID 43996755
N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-N-propyloxamide
CID 18583716
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]pentanamide
CID 7497385
ethyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]carbamate
CID 7497445
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]cyclopropanecarboxamide
CID 7497387
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-phenylethanesulfonamide
CID 43957121
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]ethanesulfonamide
CID 7498187

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]prop-2-ene-1-sulfonamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]prop-2-ene-1-sulfonamide (CID 43957170) is N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]prop-2-ene-1-sulfonamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]prop-2-ene-1-sulfonamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]prop-2-ene-1-sulfonamide is C=CCS(=O)(=O)NCC(c1ccc(N(C)C)cc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]prop-2-ene-1-sulfonamide?
The InChIKey is AMTYGDIMEVLXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2S/c1-4-18-30(28,29)24-19-23(20-10-12-21(13-11-20)25(2)3)27-16-14-26(15-17-27)22-8-6-5-7-9-22/h4-13,23-24H,1,14-19H2,2-3H3.
What are the key properties of N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]prop-2-ene-1-sulfonamide?
N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]prop-2-ene-1-sulfonamide has a molecular weight of 428.60 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]prop-2-ene-1-sulfonamide is sourced from PubChem (CID 43957170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).