5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzenesulfonamide

C26H32N4O5S2 — CID 46110604

IUPAC5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzenesulfonamide
SMILESCOc1ccc(N2CCN(c3ccc(NS(C)(=O)=O)cc3S(=O)(=O)NC(C)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H32N4O5S2/c1-20(21-7-5-4-6-8-21)27-37(33,34)26-19-22(28-36(3,31)32)9-14-25(26)30-17-15-29(16-18-30)23-10-12-24(35-2)13-11-23/h4-14,19-20,27-28H,15-18H2,1-3H3
InChIKeyLRGPKWLDGKOJEI-UHFFFAOYSA-N
MW544.70 g/mol
LogP3.43
Rot. Bonds9

About 5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzenesulfonamide

5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzenesulfonamide (PubChem CID 46110604) has the molecular formula C26H32N4O5S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzenesulfonamide
PubChem CID46110604
Molecular FormulaC26H32N4O5S2
Molecular Weight544.70 g/mol
Exact Mass544.18
IUPAC Name5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzenesulfonamide
SMILESCOc1ccc(N2CCN(c3ccc(NS(C)(=O)=O)cc3S(=O)(=O)NC(C)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H32N4O5S2/c1-20(21-7-5-4-6-8-21)27-37(33,34)26-19-22(28-36(3,31)32)9-14-25(26)30-17-15-29(16-18-30)23-10-12-24(35-2)13-11-23/h4-14,19-20,27-28H,15-18H2,1-3H3
InChIKeyLRGPKWLDGKOJEI-UHFFFAOYSA-N
XLogP3.43
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzenesulfonamide?
The IUPAC name of 5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzenesulfonamide (CID 46110604) is 5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzenesulfonamide?
The canonical SMILES for 5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzenesulfonamide is COc1ccc(N2CCN(c3ccc(NS(C)(=O)=O)cc3S(=O)(=O)NC(C)c3ccccc3)CC2)cc1.
What is the InChIKey of 5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzenesulfonamide?
The InChIKey is LRGPKWLDGKOJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5S2/c1-20(21-7-5-4-6-8-21)27-37(33,34)26-19-22(28-36(3,31)32)9-14-25(26)30-17-15-29(16-18-30)23-10-12-24(35-2)13-11-23/h4-14,19-20,27-28H,15-18H2,1-3H3.
What are the key properties of 5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzenesulfonamide?
5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzenesulfonamide has a molecular weight of 544.70 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 46110604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).