2-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide

C21H24ClN3O5S — CID 4879023

IUPAC2-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCNC(=O)c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C21H24ClN3O5S/c1-30-16-6-8-17(9-7-16)31(28,29)25-14-12-24(13-15-25)20(26)10-11-23-21(27)18-4-2-3-5-19(18)22/h2-9H,10-15H2,1H3,(H,23,27)
InChIKeyRCKQMJCBUFVDJE-UHFFFAOYSA-N
MW465.96 g/mol
LogP2.00
Rot. Bonds7

About 2-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide

2-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide (PubChem CID 4879023) has the molecular formula C21H24ClN3O5S and a molecular weight of 465.96 g/mol. Its IUPAC name is 2-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide
PubChem CID4879023
Molecular FormulaC21H24ClN3O5S
Molecular Weight465.96 g/mol
Exact Mass465.11
IUPAC Name2-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCNC(=O)c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C21H24ClN3O5S/c1-30-16-6-8-17(9-7-16)31(28,29)25-14-12-24(13-15-25)20(26)10-11-23-21(27)18-4-2-3-5-19(18)22/h2-9H,10-15H2,1H3,(H,23,27)
InChIKeyRCKQMJCBUFVDJE-UHFFFAOYSA-N
XLogP2.00
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide (CID 4879023) is 2-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide is COc1ccc(S(=O)(=O)N2CCN(C(=O)CCNC(=O)c3ccccc3Cl)CC2)cc1.
What is the InChIKey of 2-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide?
The InChIKey is RCKQMJCBUFVDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O5S/c1-30-16-6-8-17(9-7-16)31(28,29)25-14-12-24(13-15-25)20(26)10-11-23-21(27)18-4-2-3-5-19(18)22/h2-9H,10-15H2,1H3,(H,23,27).
What are the key properties of 2-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide?
2-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide has a molecular weight of 465.96 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide is sourced from PubChem (CID 4879023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).