2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide

C26H31ClN4O2S — CID 27420810

IUPAC2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccccc2Cl)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C26H31ClN4O2S/c1-29(2)22-14-12-21(13-15-22)25(20-28-34(32,33)26-11-7-6-10-24(26)27)31-18-16-30(17-19-31)23-8-4-3-5-9-23/h3-15,25,28H,16-20H2,1-2H3/t25-/m1/s1
InChIKeyUMBDGCFXOZDPFY-RUZDIDTESA-N
MW499.08 g/mol
LogP4.25
Rot. Bonds8

About 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide

2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide (PubChem CID 27420810) has the molecular formula C26H31ClN4O2S and a molecular weight of 499.08 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
PubChem CID27420810
Molecular FormulaC26H31ClN4O2S
Molecular Weight499.08 g/mol
Exact Mass498.19
IUPAC Name2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccccc2Cl)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C26H31ClN4O2S/c1-29(2)22-14-12-21(13-15-22)25(20-28-34(32,33)26-11-7-6-10-24(26)27)31-18-16-30(17-19-31)23-8-4-3-5-9-23/h3-15,25,28H,16-20H2,1-2H3/t25-/m1/s1
InChIKeyUMBDGCFXOZDPFY-RUZDIDTESA-N
XLogP4.25
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.08
LogP ≤ 54.25
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'}

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Related Compounds

N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]naphthalene-1-sulfonamide
CID 43957175
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]propane-2-sulfonamide
CID 7498433
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-phenylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide
CID 20962708
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide
CID 43956561
2,5-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 43956534
1-chloro-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide
CID 43957226
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,5-dimethylbenzenesulfonamide
CID 43957235
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]cyclopropanecarboxamide
CID 7497387
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]thiophene-2-sulfonamide
CID 43957215
N-benzyl-N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]oxamide
CID 43996755

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide (CID 27420810) is 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide is CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccccc2Cl)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is UMBDGCFXOZDPFY-RUZDIDTESA-N. The full InChI is InChI=1S/C26H31ClN4O2S/c1-29(2)22-14-12-21(13-15-22)25(20-28-34(32,33)26-11-7-6-10-24(26)27)31-18-16-30(17-19-31)23-8-4-3-5-9-23/h3-15,25,28H,16-20H2,1-2H3/t25-/m1/s1.
What are the key properties of 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 499.08 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 27420810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).