4-chloro-N-[[5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

C24H26ClN3O4S2 — CID 10229765

IUPAC4-chloro-N-[[5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESCOc1ccc(CN2CCN(S(=O)(=O)c3ccc(CNC(=O)c4ccc(Cl)cc4)s3)CC2)cc1
InChIInChI=1S/C24H26ClN3O4S2/c1-32-21-8-2-18(3-9-21)17-27-12-14-28(15-13-27)34(30,31)23-11-10-22(33-23)16-26-24(29)19-4-6-20(25)7-5-19/h2-11H,12-17H2,1H3,(H,26,29)
InChIKeyITHASKAHSISVDN-UHFFFAOYSA-N
MW520.08 g/mol
LogP3.85
Rot. Bonds8

About 4-chloro-N-[[5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

4-chloro-N-[[5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 10229765) has the molecular formula C24H26ClN3O4S2 and a molecular weight of 520.08 g/mol. Its IUPAC name is 4-chloro-N-[[5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
PubChem CID10229765
Molecular FormulaC24H26ClN3O4S2
Molecular Weight520.08 g/mol
Exact Mass519.11
IUPAC Name4-chloro-N-[[5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESCOc1ccc(CN2CCN(S(=O)(=O)c3ccc(CNC(=O)c4ccc(Cl)cc4)s3)CC2)cc1
InChIInChI=1S/C24H26ClN3O4S2/c1-32-21-8-2-18(3-9-21)17-27-12-14-28(15-13-27)34(30,31)23-11-10-22(33-23)16-26-24(29)19-4-6-20(25)7-5-19/h2-11H,12-17H2,1H3,(H,26,29)
InChIKeyITHASKAHSISVDN-UHFFFAOYSA-N
XLogP3.85
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.08
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 10229765) is 4-chloro-N-[[5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is COc1ccc(CN2CCN(S(=O)(=O)c3ccc(CNC(=O)c4ccc(Cl)cc4)s3)CC2)cc1.
What is the InChIKey of 4-chloro-N-[[5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The InChIKey is ITHASKAHSISVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O4S2/c1-32-21-8-2-18(3-9-21)17-27-12-14-28(15-13-27)34(30,31)23-11-10-22(33-23)16-26-24(29)19-4-6-20(25)7-5-19/h2-11H,12-17H2,1H3,(H,26,29).
What are the key properties of 4-chloro-N-[[5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
4-chloro-N-[[5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 520.08 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 10229765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).