(6R)-1-acetyl-4-(2-fluorophenyl)sulfonyl-1,4-diazepane-6-carboxamide

C14H18FN3O4S — CID 124986027

IUPAC(6R)-1-acetyl-4-(2-fluorophenyl)sulfonyl-1,4-diazepane-6-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)C[C@H](C(N)=O)C1
InChIInChI=1S/C14H18FN3O4S/c1-10(19)17-6-7-18(9-11(8-17)14(16)20)23(21,22)13-5-3-2-4-12(13)15/h2-5,11H,6-9H2,1H3,(H2,16,20)/t11-/m1/s1
InChIKeyNVUAHPGGCDDZNE-LLVKDONJSA-N
MW343.38 g/mol
LogP-0.22
Rot. Bonds3

About (6R)-1-acetyl-4-(2-fluorophenyl)sulfonyl-1,4-diazepane-6-carboxamide

(6R)-1-acetyl-4-(2-fluorophenyl)sulfonyl-1,4-diazepane-6-carboxamide (PubChem CID 124986027) has the molecular formula C14H18FN3O4S and a molecular weight of 343.38 g/mol. Its IUPAC name is (6R)-1-acetyl-4-(2-fluorophenyl)sulfonyl-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6R)-1-acetyl-4-(2-fluorophenyl)sulfonyl-1,4-diazepane-6-carboxamide
PubChem CID124986027
Molecular FormulaC14H18FN3O4S
Molecular Weight343.38 g/mol
Exact Mass343.10
IUPAC Name(6R)-1-acetyl-4-(2-fluorophenyl)sulfonyl-1,4-diazepane-6-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)C[C@H](C(N)=O)C1
InChIInChI=1S/C14H18FN3O4S/c1-10(19)17-6-7-18(9-11(8-17)14(16)20)23(21,22)13-5-3-2-4-12(13)15/h2-5,11H,6-9H2,1H3,(H2,16,20)/t11-/m1/s1
InChIKeyNVUAHPGGCDDZNE-LLVKDONJSA-N
XLogP-0.22
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-acetyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-6-carboxamide
CID 127245309
1-[3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 4967697
(4aS,8aS)-2-(2-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926572
(2,2-dichlorocyclopropyl)-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 78780160
cis-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230291
(2R)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8749217
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 27163251
N-ethyl-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 40630207
N-(1-cyclopropylethyl)-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 17449698
[1-(2-fluorophenyl)sulfonyl-4-methylpiperidin-3-yl]methanamine
CID 114960772
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 9086285
[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate
CID 9199973

Frequently Asked Questions

What is the IUPAC name of (6R)-1-acetyl-4-(2-fluorophenyl)sulfonyl-1,4-diazepane-6-carboxamide?
The IUPAC name of (6R)-1-acetyl-4-(2-fluorophenyl)sulfonyl-1,4-diazepane-6-carboxamide (CID 124986027) is (6R)-1-acetyl-4-(2-fluorophenyl)sulfonyl-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6R)-1-acetyl-4-(2-fluorophenyl)sulfonyl-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6R)-1-acetyl-4-(2-fluorophenyl)sulfonyl-1,4-diazepane-6-carboxamide is CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)C[C@H](C(N)=O)C1.
What is the InChIKey of (6R)-1-acetyl-4-(2-fluorophenyl)sulfonyl-1,4-diazepane-6-carboxamide?
The InChIKey is NVUAHPGGCDDZNE-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18FN3O4S/c1-10(19)17-6-7-18(9-11(8-17)14(16)20)23(21,22)13-5-3-2-4-12(13)15/h2-5,11H,6-9H2,1H3,(H2,16,20)/t11-/m1/s1.
What are the key properties of (6R)-1-acetyl-4-(2-fluorophenyl)sulfonyl-1,4-diazepane-6-carboxamide?
(6R)-1-acetyl-4-(2-fluorophenyl)sulfonyl-1,4-diazepane-6-carboxamide has a molecular weight of 343.38 g/mol, XLogP of -0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-acetyl-4-(2-fluorophenyl)sulfonyl-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 124986027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).