N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide

C23H31N3O5S2 — CID 24982873

IUPACN-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCNS(=O)(=O)c3ccc(C)c(C)c3)CC2)c1
InChIInChI=1S/C23H31N3O5S2/c1-17-5-6-19(3)22(15-17)33(30,31)26-13-11-25(12-14-26)23(27)9-10-24-32(28,29)21-8-7-18(2)20(4)16-21/h5-8,15-16,24H,9-14H2,1-4H3
InChIKeyOITLHGHHARYYHI-UHFFFAOYSA-N
MW493.65 g/mol
LogP2.12
Rot. Bonds7

About N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide

N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide (PubChem CID 24982873) has the molecular formula C23H31N3O5S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
PubChem CID24982873
Molecular FormulaC23H31N3O5S2
Molecular Weight493.65 g/mol
Exact Mass493.17
IUPAC NameN-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCNS(=O)(=O)c3ccc(C)c(C)c3)CC2)c1
InChIInChI=1S/C23H31N3O5S2/c1-17-5-6-19(3)22(15-17)33(30,31)26-13-11-25(12-14-26)23(27)9-10-24-32(28,29)21-8-7-18(2)20(4)16-21/h5-8,15-16,24H,9-14H2,1-4H3
InChIKeyOITLHGHHARYYHI-UHFFFAOYSA-N
XLogP2.12
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide (CID 24982873) is N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCNS(=O)(=O)c3ccc(C)c(C)c3)CC2)c1.
What is the InChIKey of N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is OITLHGHHARYYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S2/c1-17-5-6-19(3)22(15-17)33(30,31)26-13-11-25(12-14-26)23(27)9-10-24-32(28,29)21-8-7-18(2)20(4)16-21/h5-8,15-16,24H,9-14H2,1-4H3.
What are the key properties of N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide?
N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 493.65 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 24982873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).