2-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-(3-methoxy-2-methylphenyl)acetamide

C21H30ClN5O4S — CID 23403481

IUPAC2-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-(3-methoxy-2-methylphenyl)acetamide
SMILESCOc1cccc(NC(=O)CN2CC(C)N(S(=O)(=O)c3c(C)nn(C)c3Cl)C(C)C2)c1C
InChIInChI=1S/C21H30ClN5O4S/c1-13-10-26(12-19(28)23-17-8-7-9-18(31-6)15(17)3)11-14(2)27(13)32(29,30)20-16(4)24-25(5)21(20)22/h7-9,13-14H,10-12H2,1-6H3,(H,23,28)
InChIKeyQIIZNCCTNYVTHW-UHFFFAOYSA-N
MW484.02 g/mol
LogP2.42
Rot. Bonds6

About 2-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-(3-methoxy-2-methylphenyl)acetamide

2-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-(3-methoxy-2-methylphenyl)acetamide (PubChem CID 23403481) has the molecular formula C21H30ClN5O4S and a molecular weight of 484.02 g/mol. Its IUPAC name is 2-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-(3-methoxy-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-(3-methoxy-2-methylphenyl)acetamide
PubChem CID23403481
Molecular FormulaC21H30ClN5O4S
Molecular Weight484.02 g/mol
Exact Mass483.17
IUPAC Name2-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-(3-methoxy-2-methylphenyl)acetamide
SMILESCOc1cccc(NC(=O)CN2CC(C)N(S(=O)(=O)c3c(C)nn(C)c3Cl)C(C)C2)c1C
InChIInChI=1S/C21H30ClN5O4S/c1-13-10-26(12-19(28)23-17-8-7-9-18(31-6)15(17)3)11-14(2)27(13)32(29,30)20-16(4)24-25(5)21(20)22/h7-9,13-14H,10-12H2,1-6H3,(H,23,28)
InChIKeyQIIZNCCTNYVTHW-UHFFFAOYSA-N
XLogP2.42
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.02
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3R,5S)-4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide
CID 163940133
2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 8930541
N-(2-chlorophenyl)-2-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]acetamide
CID 78820815
N-(3-chloro-2-methylphenyl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide
CID 79419846
N-(3-chloro-2-methylphenyl)-2-(3,5-dimethylpiperidin-1-yl)acetamide
CID 17270452
N-(3-chloro-2-methylphenyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
CID 1164687
2-[1-[2-(2-methoxyanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64617921
3-(3-hydroxyazetidin-1-yl)-N-(2-methoxyphenyl)propanamide
CID 63282614
3-(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)-N-(2-methoxyphenyl)propanamide
CID 50794574
2-(2-chloro-6-methoxyphenyl)-N-(2,4,5-trimethylpyrazol-3-yl)acetamide
CID 75507798
2-(3-amino-5-methylpiperidin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide
CID 79992916
1-[2-(2-methoxyanilino)-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide
CID 171998883

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-(3-methoxy-2-methylphenyl)acetamide?
The IUPAC name of 2-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-(3-methoxy-2-methylphenyl)acetamide (CID 23403481) is 2-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-(3-methoxy-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-(3-methoxy-2-methylphenyl)acetamide?
The canonical SMILES for 2-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-(3-methoxy-2-methylphenyl)acetamide is COc1cccc(NC(=O)CN2CC(C)N(S(=O)(=O)c3c(C)nn(C)c3Cl)C(C)C2)c1C.
What is the InChIKey of 2-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-(3-methoxy-2-methylphenyl)acetamide?
The InChIKey is QIIZNCCTNYVTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5O4S/c1-13-10-26(12-19(28)23-17-8-7-9-18(31-6)15(17)3)11-14(2)27(13)32(29,30)20-16(4)24-25(5)21(20)22/h7-9,13-14H,10-12H2,1-6H3,(H,23,28).
What are the key properties of 2-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-(3-methoxy-2-methylphenyl)acetamide?
2-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-(3-methoxy-2-methylphenyl)acetamide has a molecular weight of 484.02 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-(3-methoxy-2-methylphenyl)acetamide is sourced from PubChem (CID 23403481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).