N-(1-adamantyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide

C21H27FN2O4S — CID 7732505

IUPACN-(1-adamantyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H27FN2O4S/c22-18-2-1-17(10-19(18)29(26,27)24-3-5-28-6-4-24)20(25)23-21-11-14-7-15(12-21)9-16(8-14)13-21/h1-2,10,14-16H,3-9,11-13H2,(H,23,25)
InChIKeyMIXOJRLLCPRJRC-UHFFFAOYSA-N
MW422.52 g/mol
LogP2.55
Rot. Bonds4

About N-(1-adamantyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide

N-(1-adamantyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 7732505) has the molecular formula C21H27FN2O4S and a molecular weight of 422.52 g/mol. Its IUPAC name is N-(1-adamantyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
PubChem CID7732505
Molecular FormulaC21H27FN2O4S
Molecular Weight422.52 g/mol
Exact Mass422.17
IUPAC NameN-(1-adamantyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H27FN2O4S/c22-18-2-1-17(10-19(18)29(26,27)24-3-5-28-6-4-24)20(25)23-21-11-14-7-15(12-21)9-16(8-14)13-21/h1-2,10,14-16H,3-9,11-13H2,(H,23,25)
InChIKeyMIXOJRLLCPRJRC-UHFFFAOYSA-N
XLogP2.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-adamantyl)-4-morpholin-4-ylsulfonylbenzamide
CID 2882558
N'-(4-tert-butylbenzoyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzohydrazide
CID 24634964
4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 27243385
4-fluoro-N-[(2S)-3-methylbutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 51881548
methyl 1-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4-methylcyclohexane-1-carboxylate
CID 55808885
N-(1-adamantyl)-3-(diethylsulfamoyl)-4-fluorobenzamide
CID 26910714
4-fluoro-3-morpholin-4-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684216
N-(2,6-diethylphenyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 2161635
N-(1-adamantylmethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 26202942
4-fluoro-3-morpholin-4-ylsulfonyl-N-naphthalen-2-ylbenzamide
CID 3900214
N-[2,6-di(propan-2-yl)phenyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 2669419
azepan-1-yl-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone
CID 7964090

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-(1-adamantyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide (CID 7732505) is N-(1-adamantyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-(1-adamantyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-(1-adamantyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of N-(1-adamantyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is MIXOJRLLCPRJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O4S/c22-18-2-1-17(10-19(18)29(26,27)24-3-5-28-6-4-24)20(25)23-21-11-14-7-15(12-21)9-16(8-14)13-21/h1-2,10,14-16H,3-9,11-13H2,(H,23,25).
What are the key properties of N-(1-adamantyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide?
N-(1-adamantyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 422.52 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 7732505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).