2-chloro-N-[3-methyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]benzamide

C21H26ClN3O4S2 — CID 24680715

IUPAC2-chloro-N-[3-methyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C(NC(=O)c3ccccc3Cl)C(C)C)CC2)s1
InChIInChI=1S/C21H26ClN3O4S2/c1-14(2)19(23-20(26)16-6-4-5-7-17(16)22)21(27)24-10-12-25(13-11-24)31(28,29)18-9-8-15(3)30-18/h4-9,14,19H,10-13H2,1-3H3,(H,23,26)
InChIKeyJBWRRYTWZLIBBL-UHFFFAOYSA-N
MW484.04 g/mol
LogP3.00
Rot. Bonds6

About 2-chloro-N-[3-methyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]benzamide

2-chloro-N-[3-methyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]benzamide (PubChem CID 24680715) has the molecular formula C21H26ClN3O4S2 and a molecular weight of 484.04 g/mol. Its IUPAC name is 2-chloro-N-[3-methyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-methyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]benzamide
PubChem CID24680715
Molecular FormulaC21H26ClN3O4S2
Molecular Weight484.04 g/mol
Exact Mass483.11
IUPAC Name2-chloro-N-[3-methyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C(NC(=O)c3ccccc3Cl)C(C)C)CC2)s1
InChIInChI=1S/C21H26ClN3O4S2/c1-14(2)19(23-20(26)16-6-4-5-7-17(16)22)21(27)24-10-12-25(13-11-24)31(28,29)18-9-8-15(3)30-18/h4-9,14,19H,10-13H2,1-3H3,(H,23,26)
InChIKeyJBWRRYTWZLIBBL-UHFFFAOYSA-N
XLogP3.00
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.04
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55969914
2-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 119415950
2,4-dichloro-N-[(2S)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
CID 42123727
2-chloro-N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 119544388
1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251591
2-chloro-N-[1-(2,6-dimethylthiomorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 154740475
ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate
CID 85498372
N-[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55341503
4-(5-methylthiophen-2-yl)sulfonyl-N-[(2R)-pentan-2-yl]piperazine-1-carboxamide
CID 51935304
1-(2-chlorophenyl)-4-(5-methylthiophen-2-yl)sulfonylpiperazine
CID 51182519
2-chloro-N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 87029935
N-[(2R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 9496043

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-methyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[3-methyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]benzamide (CID 24680715) is 2-chloro-N-[3-methyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-methyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[3-methyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]benzamide is Cc1ccc(S(=O)(=O)N2CCN(C(=O)C(NC(=O)c3ccccc3Cl)C(C)C)CC2)s1.
What is the InChIKey of 2-chloro-N-[3-methyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]benzamide?
The InChIKey is JBWRRYTWZLIBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4S2/c1-14(2)19(23-20(26)16-6-4-5-7-17(16)22)21(27)24-10-12-25(13-11-24)31(28,29)18-9-8-15(3)30-18/h4-9,14,19H,10-13H2,1-3H3,(H,23,26).
What are the key properties of 2-chloro-N-[3-methyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]benzamide?
2-chloro-N-[3-methyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]benzamide has a molecular weight of 484.04 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-methyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 24680715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).