N-[4-[3-[[(1S,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propylsulfonyl]phenyl]acetamide

C21H34N2O4S — CID 95785521

IUPACN-[4-[3-[[(1S,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propylsulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)CCCN[C@@]2(CO)C[C@@H](C)CC(C)(C)C2)cc1
InChIInChI=1S/C21H34N2O4S/c1-16-12-20(3,4)14-21(13-16,15-24)22-10-5-11-28(26,27)19-8-6-18(7-9-19)23-17(2)25/h6-9,16,22,24H,5,10-15H2,1-4H3,(H,23,25)/t16-,21-/m0/s1
InChIKeyZFAUECSUBIWDKN-KKSFZXQISA-N
MW410.58 g/mol
LogP2.98
Rot. Bonds8

About N-[4-[3-[[(1S,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propylsulfonyl]phenyl]acetamide

N-[4-[3-[[(1S,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propylsulfonyl]phenyl]acetamide (PubChem CID 95785521) has the molecular formula C21H34N2O4S and a molecular weight of 410.58 g/mol. Its IUPAC name is N-[4-[3-[[(1S,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propylsulfonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[[(1S,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propylsulfonyl]phenyl]acetamide
PubChem CID95785521
Molecular FormulaC21H34N2O4S
Molecular Weight410.58 g/mol
Exact Mass410.22
IUPAC NameN-[4-[3-[[(1S,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propylsulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)CCCN[C@@]2(CO)C[C@@H](C)CC(C)(C)C2)cc1
InChIInChI=1S/C21H34N2O4S/c1-16-12-20(3,4)14-21(13-16,15-24)22-10-5-11-28(26,27)19-8-6-18(7-9-19)23-17(2)25/h6-9,16,22,24H,5,10-15H2,1-4H3,(H,23,25)/t16-,21-/m0/s1
InChIKeyZFAUECSUBIWDKN-KKSFZXQISA-N
XLogP2.98
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[3-[[(1S,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propylsulfonyl]phenyl]acetamide with MolForge

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Related Compounds

[1-(3-methoxypropylamino)-3,3,5-trimethylcyclohexyl]methanol
CID 111757450
3-[[1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]-N-methylpropanamide
CID 111757470
[3,3,5-trimethyl-1-[3-(1-methylpyrazol-4-yl)propylamino]cyclohexyl]methanol
CID 111757457
[1-(ethylamino)-3,3,5-trimethylcyclohexyl]methanol
CID 61050703
2-[[1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 111543496
3-(4-acetamidophenyl)sulfonylpropyl acetate
CID 86188958
N-[4-[2-(ethylamino)ethylsulfonyl]phenyl]acetamide
CID 95473955
3-[2-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 96567138
2-[3-(4-acetamidophenyl)sulfonylpropyl-methylamino]propanoic acid;hydrochloride
CID 119913515
2-[4-[[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]carbamoylamino]pyrazol-1-yl]acetamide
CID 95784260
3-(4-acetamidophenyl)sulfonyl-N-[[1-(hydroxymethyl)cyclohexyl]methyl]propanamide
CID 110631466
N-(4-acetamidophenyl)-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 18775895

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[(1S,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propylsulfonyl]phenyl]acetamide?
The IUPAC name of N-[4-[3-[[(1S,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propylsulfonyl]phenyl]acetamide (CID 95785521) is N-[4-[3-[[(1S,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propylsulfonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-[[(1S,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propylsulfonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-[[(1S,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propylsulfonyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)CCCN[C@@]2(CO)C[C@@H](C)CC(C)(C)C2)cc1.
What is the InChIKey of N-[4-[3-[[(1S,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propylsulfonyl]phenyl]acetamide?
The InChIKey is ZFAUECSUBIWDKN-KKSFZXQISA-N. The full InChI is InChI=1S/C21H34N2O4S/c1-16-12-20(3,4)14-21(13-16,15-24)22-10-5-11-28(26,27)19-8-6-18(7-9-19)23-17(2)25/h6-9,16,22,24H,5,10-15H2,1-4H3,(H,23,25)/t16-,21-/m0/s1.
What are the key properties of N-[4-[3-[[(1S,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propylsulfonyl]phenyl]acetamide?
N-[4-[3-[[(1S,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propylsulfonyl]phenyl]acetamide has a molecular weight of 410.58 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[[(1S,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propylsulfonyl]phenyl]acetamide is sourced from PubChem (CID 95785521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).