methyl 1-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4-methylcyclohexane-1-carboxylate

C20H27FN2O6S — CID 55808885

IUPACmethyl 1-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)CCC(C)CC1
InChIInChI=1S/C20H27FN2O6S/c1-14-5-7-20(8-6-14,19(25)28-2)22-18(24)15-3-4-16(21)17(13-15)30(26,27)23-9-11-29-12-10-23/h3-4,13-14H,5-12H2,1-2H3,(H,22,24)
InChIKeyTZGPZLRKXUJACY-UHFFFAOYSA-N
MW442.51 g/mol
LogP1.70
Rot. Bonds5

About methyl 1-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4-methylcyclohexane-1-carboxylate

methyl 1-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4-methylcyclohexane-1-carboxylate (PubChem CID 55808885) has the molecular formula C20H27FN2O6S and a molecular weight of 442.51 g/mol. Its IUPAC name is methyl 1-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4-methylcyclohexane-1-carboxylate
PubChem CID55808885
Molecular FormulaC20H27FN2O6S
Molecular Weight442.51 g/mol
Exact Mass442.16
IUPAC Namemethyl 1-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)CCC(C)CC1
InChIInChI=1S/C20H27FN2O6S/c1-14-5-7-20(8-6-14,19(25)28-2)22-18(24)15-3-4-16(21)17(13-15)30(26,27)23-9-11-29-12-10-23/h3-4,13-14H,5-12H2,1-2H3,(H,22,24)
InChIKeyTZGPZLRKXUJACY-UHFFFAOYSA-N
XLogP1.70
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4-methylcyclohexane-1-carboxylate with MolForge

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Related Compounds

N-(1-adamantyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 7732505
N'-(4-tert-butylbenzoyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzohydrazide
CID 24634964
4-fluoro-N-[(2S)-3-methylbutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 51881548
N-ethyl-4-fluoro-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 27241519
4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 27243385
N-cyclopentyl-4-fluoro-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 27241165
N-(2,6-diethylphenyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 2161635
4-fluoro-N-(2-methoxyethyl)-N-(2-methylpropyl)-3-morpholin-4-ylsulfonylbenzamide
CID 55589792
4-fluoro-3-(4-methylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 27241778
N-[2,6-di(propan-2-yl)phenyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 2669419
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 7694523
methyl 1-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylcyclohexane-1-carboxylate
CID 55809047

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4-methylcyclohexane-1-carboxylate (CID 55808885) is methyl 1-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4-methylcyclohexane-1-carboxylate is COC(=O)C1(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)CCC(C)CC1.
What is the InChIKey of methyl 1-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4-methylcyclohexane-1-carboxylate?
The InChIKey is TZGPZLRKXUJACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O6S/c1-14-5-7-20(8-6-14,19(25)28-2)22-18(24)15-3-4-16(21)17(13-15)30(26,27)23-9-11-29-12-10-23/h3-4,13-14H,5-12H2,1-2H3,(H,22,24).
What are the key properties of methyl 1-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4-methylcyclohexane-1-carboxylate?
methyl 1-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4-methylcyclohexane-1-carboxylate has a molecular weight of 442.51 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 55808885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).