N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-1-sulfonamide

C25H46N4O3S — CID 163158794

IUPACN-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCC1C=C(C)C(CC(=O)N2CCN(C3CCCCN3)CC2)CC1C(C)C
InChIInChI=1S/C25H46N4O3S/c1-5-14-33(31,32)27-18-22-15-20(4)21(16-23(22)19(2)3)17-25(30)29-12-10-28(11-13-29)24-8-6-7-9-26-24/h15,19,21-24,26-27H,5-14,16-18H2,1-4H3
InChIKeyNIFMRIJJLJJZCP-UHFFFAOYSA-N
MW482.74 g/mol
LogP2.80
Rot. Bonds9

About N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-1-sulfonamide

N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-1-sulfonamide (PubChem CID 163158794) has the molecular formula C25H46N4O3S and a molecular weight of 482.74 g/mol. Its IUPAC name is N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-1-sulfonamide
PubChem CID163158794
Molecular FormulaC25H46N4O3S
Molecular Weight482.74 g/mol
Exact Mass482.33
IUPAC NameN-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCC1C=C(C)C(CC(=O)N2CCN(C3CCCCN3)CC2)CC1C(C)C
InChIInChI=1S/C25H46N4O3S/c1-5-14-33(31,32)27-18-22-15-20(4)21(16-23(22)19(2)3)17-25(30)29-12-10-28(11-13-29)24-8-6-7-9-26-24/h15,19,21-24,26-27H,5-14,16-18H2,1-4H3
InChIKeyNIFMRIJJLJJZCP-UHFFFAOYSA-N
XLogP2.80
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.74
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-1-sulfonamide with MolForge

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Related Compounds

N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide
CID 163124896
N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidine-4-carboxamide
CID 163145946
2-cyclohexyloxy-N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide
CID 163169313
3-methoxy-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propanamide
CID 38028132
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 38030209
N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]acetamide
CID 163173521
4-methyl-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide
CID 38028219
N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-2-carboxamide
CID 38028961
N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 163152481
2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide
CID 38027639
N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorocyclohexane-1-carboxamide
CID 163149321
1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one
CID 163172253

Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-1-sulfonamide?
The IUPAC name of N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-1-sulfonamide (CID 163158794) is N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-1-sulfonamide.
What is the SMILES notation for N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-1-sulfonamide?
The canonical SMILES for N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-1-sulfonamide is CCCS(=O)(=O)NCC1C=C(C)C(CC(=O)N2CCN(C3CCCCN3)CC2)CC1C(C)C.
What is the InChIKey of N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-1-sulfonamide?
The InChIKey is NIFMRIJJLJJZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N4O3S/c1-5-14-33(31,32)27-18-22-15-20(4)21(16-23(22)19(2)3)17-25(30)29-12-10-28(11-13-29)24-8-6-7-9-26-24/h15,19,21-24,26-27H,5-14,16-18H2,1-4H3.
What are the key properties of N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-1-sulfonamide?
N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-1-sulfonamide has a molecular weight of 482.74 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-1-sulfonamide is sourced from PubChem (CID 163158794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).