N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-4-methylsulfonylazepane-1-carboxamide

C19H27FN2O4S — CID 167769059

IUPACN-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-4-methylsulfonylazepane-1-carboxamide
SMILESCS(=O)(=O)C1CCCN(C(=O)NC(c2ccc(F)cc2)C2CCCO2)CC1
InChIInChI=1S/C19H27FN2O4S/c1-27(24,25)16-4-2-11-22(12-10-16)19(23)21-18(17-5-3-13-26-17)14-6-8-15(20)9-7-14/h6-9,16-18H,2-5,10-13H2,1H3,(H,21,23)
InChIKeyNSKXWROWFDJFIG-UHFFFAOYSA-N
MW398.50 g/mol
LogP2.65
Rot. Bonds4

About N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-4-methylsulfonylazepane-1-carboxamide

N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-4-methylsulfonylazepane-1-carboxamide (PubChem CID 167769059) has the molecular formula C19H27FN2O4S and a molecular weight of 398.50 g/mol. Its IUPAC name is N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-4-methylsulfonylazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-4-methylsulfonylazepane-1-carboxamide
PubChem CID167769059
Molecular FormulaC19H27FN2O4S
Molecular Weight398.50 g/mol
Exact Mass398.17
IUPAC NameN-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-4-methylsulfonylazepane-1-carboxamide
SMILESCS(=O)(=O)C1CCCN(C(=O)NC(c2ccc(F)cc2)C2CCCO2)CC1
InChIInChI=1S/C19H27FN2O4S/c1-27(24,25)16-4-2-11-22(12-10-16)19(23)21-18(17-5-3-13-26-17)14-6-8-15(20)9-7-14/h6-9,16-18H,2-5,10-13H2,1H3,(H,21,23)
InChIKeyNSKXWROWFDJFIG-UHFFFAOYSA-N
XLogP2.65
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyclopentyl-N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]piperazine-1-carboxamide
CID 60547818
ethyl 1-[[(4-fluorophenyl)-(oxolan-2-yl)methyl]carbamoyl]piperidine-4-carboxylate
CID 60547795
(3S)-3-N-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]piperidine-1,3-dicarboxamide
CID 124739346
N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 60547964
N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 60547934
1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(1-methylpiperidin-4-yl)urea
CID 94666700
1-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-3-(1-methylpiperidin-4-yl)urea
CID 75416372
4-(4-fluorophenyl)-N-[1-(oxolan-2-yl)ethyl]piperazine-1-carboxamide
CID 134006673
N-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-4-morpholin-4-ylbenzamide
CID 95047787
N-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-5-methoxy-2,3-dihydroindole-1-carboxamide
CID 94867044
(2R)-N-[(S)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-2-imidazol-1-ylpropanamide
CID 94651394
(2R)-N-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-2-imidazol-1-ylpropanamide
CID 94651397

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-4-methylsulfonylazepane-1-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-4-methylsulfonylazepane-1-carboxamide (CID 167769059) is N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-4-methylsulfonylazepane-1-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-4-methylsulfonylazepane-1-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-4-methylsulfonylazepane-1-carboxamide is CS(=O)(=O)C1CCCN(C(=O)NC(c2ccc(F)cc2)C2CCCO2)CC1.
What is the InChIKey of N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-4-methylsulfonylazepane-1-carboxamide?
The InChIKey is NSKXWROWFDJFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O4S/c1-27(24,25)16-4-2-11-22(12-10-16)19(23)21-18(17-5-3-13-26-17)14-6-8-15(20)9-7-14/h6-9,16-18H,2-5,10-13H2,1H3,(H,21,23).
What are the key properties of N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-4-methylsulfonylazepane-1-carboxamide?
N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-4-methylsulfonylazepane-1-carboxamide has a molecular weight of 398.50 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-4-methylsulfonylazepane-1-carboxamide is sourced from PubChem (CID 167769059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).