N-tert-butyl-4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide

C24H33N3O4S — CID 2954469

IUPACN-tert-butyl-4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)CCc3ccc(S(=O)(=O)NC(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C24H33N3O4S/c1-24(2,3)25-32(29,30)22-12-5-19(6-13-22)7-14-23(28)27-17-15-26(16-18-27)20-8-10-21(31-4)11-9-20/h5-6,8-13,25H,7,14-18H2,1-4H3
InChIKeyRAEZWUVBCGQKHQ-UHFFFAOYSA-N
MW459.61 g/mol
LogP3.05
Rot. Bonds7

About N-tert-butyl-4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide

N-tert-butyl-4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide (PubChem CID 2954469) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is N-tert-butyl-4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
PubChem CID2954469
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC NameN-tert-butyl-4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)CCc3ccc(S(=O)(=O)NC(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C24H33N3O4S/c1-24(2,3)25-32(29,30)22-12-5-19(6-13-22)7-14-23(28)27-17-15-26(16-18-27)20-8-10-21(31-4)11-9-20/h5-6,8-13,25H,7,14-18H2,1-4H3
InChIKeyRAEZWUVBCGQKHQ-UHFFFAOYSA-N
XLogP3.05
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide (CID 2954469) is N-tert-butyl-4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide is COc1ccc(N2CCN(C(=O)CCc3ccc(S(=O)(=O)NC(C)(C)C)cc3)CC2)cc1.
What is the InChIKey of N-tert-butyl-4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
The InChIKey is RAEZWUVBCGQKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-24(2,3)25-32(29,30)22-12-5-19(6-13-22)7-14-23(28)27-17-15-26(16-18-27)20-8-10-21(31-4)11-9-20/h5-6,8-13,25H,7,14-18H2,1-4H3.
What are the key properties of N-tert-butyl-4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
N-tert-butyl-4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide has a molecular weight of 459.61 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 2954469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).