N-[(2S)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide

C19H29N3O4S — CID 7979878

IUPACN-[(2S)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
SMILESCC(=O)N[C@H](C(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1)C(C)C
InChIInChI=1S/C19H29N3O4S/c1-13(2)18(20-16(5)23)19(24)21-8-10-22(11-9-21)27(25,26)17-12-14(3)6-7-15(17)4/h6-7,12-13,18H,8-11H2,1-5H3,(H,20,23)/t18-/m0/s1
InChIKeyJUHFMSMXGKRYHC-SFHVURJKSA-N
MW395.53 g/mol
LogP1.30
Rot. Bonds5

About N-[(2S)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide

N-[(2S)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide (PubChem CID 7979878) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[(2S)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
PubChem CID7979878
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC NameN-[(2S)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
SMILESCC(=O)N[C@H](C(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1)C(C)C
InChIInChI=1S/C19H29N3O4S/c1-13(2)18(20-16(5)23)19(24)21-8-10-22(11-9-21)27(25,26)17-12-14(3)6-7-15(17)4/h6-7,12-13,18H,8-11H2,1-5H3,(H,20,23)/t18-/m0/s1
InChIKeyJUHFMSMXGKRYHC-SFHVURJKSA-N
XLogP1.30
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide with MolForge

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Related Compounds

N-[1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55863794
methyl 4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818496
N-[(2R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 9496043
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9496224
2-(4-chlorophenyl)sulfanyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 16573312
(2R)-2-acetamido-3-methyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)butanamide
CID 9243660
4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 6465159
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309
4-(2,5-dimethylphenyl)sulfonyl-N-phenylpiperazine-1-carboxamide
CID 6466224
N-tert-butyl-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 51242936
1-tert-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 113074855
cyclopentyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 8924226

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide (CID 7979878) is N-[(2S)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide is CC(=O)N[C@H](C(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1)C(C)C.
What is the InChIKey of N-[(2S)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide?
The InChIKey is JUHFMSMXGKRYHC-SFHVURJKSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-13(2)18(20-16(5)23)19(24)21-8-10-22(11-9-21)27(25,26)17-12-14(3)6-7-15(17)4/h6-7,12-13,18H,8-11H2,1-5H3,(H,20,23)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide?
N-[(2S)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide has a molecular weight of 395.53 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 7979878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).