6-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-N-hydroxyhexanamide

C25H37FN4O5S — CID 177382210

IUPAC6-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-N-hydroxyhexanamide
SMILESCC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(S(=O)(=O)NCCCCCC(=O)NO)cc1F)(C3)C2
InChIInChI=1S/C25H37FN4O5S/c1-23-11-17-12-24(2,14-23)16-25(13-17,15-23)29-22(32)28-20-8-7-18(10-19(20)26)36(34,35)27-9-5-3-4-6-21(31)30-33/h7-8,10,17,27,33H,3-6,9,11-16H2,1-2H3,(H,30,31)(H2,28,29,32)
InChIKeyREAFITKIRZLJDO-UHFFFAOYSA-N
MW524.66 g/mol
LogP4.04
Rot. Bonds10

About 6-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-N-hydroxyhexanamide

6-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-N-hydroxyhexanamide (PubChem CID 177382210) has the molecular formula C25H37FN4O5S and a molecular weight of 524.66 g/mol. Its IUPAC name is 6-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-N-hydroxyhexanamide
PubChem CID177382210
Molecular FormulaC25H37FN4O5S
Molecular Weight524.66 g/mol
Exact Mass524.25
IUPAC Name6-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-N-hydroxyhexanamide
SMILESCC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(S(=O)(=O)NCCCCCC(=O)NO)cc1F)(C3)C2
InChIInChI=1S/C25H37FN4O5S/c1-23-11-17-12-24(2,14-23)16-25(13-17,15-23)29-22(32)28-20-8-7-18(10-19(20)26)36(34,35)27-9-5-3-4-6-21(31)30-33/h7-8,10,17,27,33H,3-6,9,11-16H2,1-2H3,(H,30,31)(H2,28,29,32)
InChIKeyREAFITKIRZLJDO-UHFFFAOYSA-N
XLogP4.04
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 54.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3R,5S)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluoro-N-[9-(hydroxyamino)-9-oxononyl]benzamide
CID 175800933
(3S)-1-[[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorophenyl]methyl]-N-[5-(hydroxyamino)-5-oxopentyl]piperidine-3-carboxamide
CID 175948810
methyl 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoate
CID 166062751
4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide
CID 166062740
4-[(3,5-dimethyl-1-adamantyl)carbamothioylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
CID 166062812
1-(3,5-dimethyl-1-adamantyl)-3-[3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-4-methylphenyl]urea
CID 3352396
6-(benzenesulfonamido)-N-hydroxyhexanamide
CID 11601667
6-[(3,4-difluorophenyl)sulfonylamino]hexanoic acid
CID 3612894
N-[(3S)-1-[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorobenzoyl]piperidin-3-yl]formamide
CID 175172225
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]piperidine-4-carboxamide
CID 175857831
N-(1-adamantyl)-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
CID 4009443
4-chloro-N-[(3R,5S)-3,5-dimethyl-1-adamantyl]butanamide
CID 71514006

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-N-hydroxyhexanamide?
The IUPAC name of 6-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-N-hydroxyhexanamide (CID 177382210) is 6-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-N-hydroxyhexanamide.
What is the SMILES notation for 6-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-N-hydroxyhexanamide?
The canonical SMILES for 6-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-N-hydroxyhexanamide is CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(S(=O)(=O)NCCCCCC(=O)NO)cc1F)(C3)C2.
What is the InChIKey of 6-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-N-hydroxyhexanamide?
The InChIKey is REAFITKIRZLJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN4O5S/c1-23-11-17-12-24(2,14-23)16-25(13-17,15-23)29-22(32)28-20-8-7-18(10-19(20)26)36(34,35)27-9-5-3-4-6-21(31)30-33/h7-8,10,17,27,33H,3-6,9,11-16H2,1-2H3,(H,30,31)(H2,28,29,32).
What are the key properties of 6-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-N-hydroxyhexanamide?
6-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-N-hydroxyhexanamide has a molecular weight of 524.66 g/mol, XLogP of 4.04, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-N-hydroxyhexanamide is sourced from PubChem (CID 177382210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).