N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide

C27H34N4O3S — CID 20962708

IUPACN-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C27H34N4O3S/c1-29(2)23-11-9-22(10-12-23)27(21-28-35(32,33)26-15-13-25(34-3)14-16-26)31-19-17-30(18-20-31)24-7-5-4-6-8-24/h4-16,27-28H,17-21H2,1-3H3
InChIKeyIEOLJPNFCPBDSR-UHFFFAOYSA-N
MW494.66 g/mol
LogP3.60
Rot. Bonds9

About N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide

N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide (PubChem CID 20962708) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide
PubChem CID20962708
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC NameN-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C27H34N4O3S/c1-29(2)23-11-9-22(10-12-23)27(21-28-35(32,33)26-15-13-25(34-3)14-16-26)31-19-17-30(18-20-31)24-7-5-4-6-8-24/h4-16,27-28H,17-21H2,1-3H3
InChIKeyIEOLJPNFCPBDSR-UHFFFAOYSA-N
XLogP3.60
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethyl]benzenesulfonamide
CID 92669835
N-[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide
CID 33054641
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
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 27420810
N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 8670105
N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 18578232
N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]prop-2-ene-1-sulfonamide
CID 43957170
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 30509392
N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 18564941
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]naphthalene-2-sulfonamide
CID 7498084
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide
CID 43957211

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide (CID 20962708) is N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide?
The InChIKey is IEOLJPNFCPBDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-29(2)23-11-9-22(10-12-23)27(21-28-35(32,33)26-15-13-25(34-3)14-16-26)31-19-17-30(18-20-31)24-7-5-4-6-8-24/h4-16,27-28H,17-21H2,1-3H3.
What are the key properties of N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide?
N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide has a molecular weight of 494.66 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 20962708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).