N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide

C27H32FN3O4S — CID 67800410

IUPACN-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc2OC)cc1
InChIInChI=1S/C27H32FN3O4S/c1-34-24-12-14-25(15-13-24)36(32,33)31(26-6-3-4-7-27(26)35-2)17-5-16-29-18-20-30(21-19-29)23-10-8-22(28)9-11-23/h3-4,6-15H,5,16-21H2,1-2H3
InChIKeyHAPQQJUJPBGQJI-UHFFFAOYSA-N
MW513.64 g/mol
LogP4.25
Rot. Bonds10

About N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide

N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide (PubChem CID 67800410) has the molecular formula C27H32FN3O4S and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide
PubChem CID67800410
Molecular FormulaC27H32FN3O4S
Molecular Weight513.64 g/mol
Exact Mass513.21
IUPAC NameN-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc2OC)cc1
InChIInChI=1S/C27H32FN3O4S/c1-34-24-12-14-25(15-13-24)36(32,33)31(26-6-3-4-7-27(26)35-2)17-5-16-29-18-20-30(21-19-29)23-10-8-22(28)9-11-23/h3-4,6-15H,5,16-21H2,1-2H3
InChIKeyHAPQQJUJPBGQJI-UHFFFAOYSA-N
XLogP4.25
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide?
The IUPAC name of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide (CID 67800410) is N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(CCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc2OC)cc1.
What is the InChIKey of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide?
The InChIKey is HAPQQJUJPBGQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O4S/c1-34-24-12-14-25(15-13-24)36(32,33)31(26-6-3-4-7-27(26)35-2)17-5-16-29-18-20-30(21-19-29)23-10-8-22(28)9-11-23/h3-4,6-15H,5,16-21H2,1-2H3.
What are the key properties of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide?
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide has a molecular weight of 513.64 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 67800410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).