N-[(2R)-3-methyl-1-[2-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-1-oxobutan-2-yl]acetamide

C20H30N4O5S — CID 27679269

IUPACN-[(2R)-3-methyl-1-[2-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-1-oxobutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C(=O)NNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1)C(C)C
InChIInChI=1S/C20H30N4O5S/c1-13(2)18(21-15(4)25)20(27)23-22-19(26)16-6-5-11-24(12-16)30(28,29)17-9-7-14(3)8-10-17/h7-10,13,16,18H,5-6,11-12H2,1-4H3,(H,21,25)(H,22,26)(H,23,27)/t16-,18+/m0/s1
InChIKeyRHZASPLLNKWIGK-FUHWJXTLSA-N
MW438.55 g/mol
LogP0.70
Rot. Bonds6

About N-[(2R)-3-methyl-1-[2-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-1-oxobutan-2-yl]acetamide

N-[(2R)-3-methyl-1-[2-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-1-oxobutan-2-yl]acetamide (PubChem CID 27679269) has the molecular formula C20H30N4O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[(2R)-3-methyl-1-[2-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-1-oxobutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-3-methyl-1-[2-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-1-oxobutan-2-yl]acetamide
PubChem CID27679269
Molecular FormulaC20H30N4O5S
Molecular Weight438.55 g/mol
Exact Mass438.19
IUPAC NameN-[(2R)-3-methyl-1-[2-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-1-oxobutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C(=O)NNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1)C(C)C
InChIInChI=1S/C20H30N4O5S/c1-13(2)18(21-15(4)25)20(27)23-22-19(26)16-6-5-11-24(12-16)30(28,29)17-9-7-14(3)8-10-17/h7-10,13,16,18H,5-6,11-12H2,1-4H3,(H,21,25)(H,22,26)(H,23,27)/t16-,18+/m0/s1
InChIKeyRHZASPLLNKWIGK-FUHWJXTLSA-N
XLogP0.70
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoic acid
CID 119369114
(3R)-N'-(cyclopentanecarbonyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473935
1-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-3-propan-2-ylthiourea
CID 8729712
methyl 3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoate
CID 3752598
(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073136
(3S)-N'-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473922
(3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1081589
(3S)-N-(2-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156119
(3R)-1-(4-methylphenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100664460
(3S)-N-benzhydryl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078436
(3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125071806
N-[1-(2-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168121

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-methyl-1-[2-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-1-oxobutan-2-yl]acetamide?
The IUPAC name of N-[(2R)-3-methyl-1-[2-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-1-oxobutan-2-yl]acetamide (CID 27679269) is N-[(2R)-3-methyl-1-[2-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-1-oxobutan-2-yl]acetamide.
What is the SMILES notation for N-[(2R)-3-methyl-1-[2-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-1-oxobutan-2-yl]acetamide?
The canonical SMILES for N-[(2R)-3-methyl-1-[2-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-1-oxobutan-2-yl]acetamide is CC(=O)N[C@@H](C(=O)NNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1)C(C)C.
What is the InChIKey of N-[(2R)-3-methyl-1-[2-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-1-oxobutan-2-yl]acetamide?
The InChIKey is RHZASPLLNKWIGK-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H30N4O5S/c1-13(2)18(21-15(4)25)20(27)23-22-19(26)16-6-5-11-24(12-16)30(28,29)17-9-7-14(3)8-10-17/h7-10,13,16,18H,5-6,11-12H2,1-4H3,(H,21,25)(H,22,26)(H,23,27)/t16-,18+/m0/s1.
What are the key properties of N-[(2R)-3-methyl-1-[2-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-1-oxobutan-2-yl]acetamide?
N-[(2R)-3-methyl-1-[2-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-1-oxobutan-2-yl]acetamide has a molecular weight of 438.55 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-methyl-1-[2-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 27679269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).