2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methylpentan-1-one

C17H26FN3O3S — CID 119696007

IUPAC2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methylpentan-1-one
SMILESCCC(C)C(N)C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H26FN3O3S/c1-3-13(2)16(19)17(22)20-9-4-10-21(12-11-20)25(23,24)15-7-5-14(18)6-8-15/h5-8,13,16H,3-4,9-12,19H2,1-2H3
InChIKeyQXVMVDNFGWSSMO-UHFFFAOYSA-N
MW371.48 g/mol
LogP1.42
Rot. Bonds5

About 2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methylpentan-1-one

2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methylpentan-1-one (PubChem CID 119696007) has the molecular formula C17H26FN3O3S and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methylpentan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methylpentan-1-one
PubChem CID119696007
Molecular FormulaC17H26FN3O3S
Molecular Weight371.48 g/mol
Exact Mass371.17
IUPAC Name2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methylpentan-1-one
SMILESCCC(C)C(N)C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H26FN3O3S/c1-3-13(2)16(19)17(22)20-9-4-10-21(12-11-20)25(23,24)15-7-5-14(18)6-8-15/h5-8,13,16H,3-4,9-12,19H2,1-2H3
InChIKeyQXVMVDNFGWSSMO-UHFFFAOYSA-N
XLogP1.42
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119274736
2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
CID 119274738
3-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one;hydrochloride
CID 119696008
2-amino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120983562
(2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 93239817
3-amino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678794
(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8512523
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797246
2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110797979
N-[(2S)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 55935351
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one
CID 55825746
2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 156906193

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methylpentan-1-one?
The IUPAC name of 2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methylpentan-1-one (CID 119696007) is 2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methylpentan-1-one.
What is the SMILES notation for 2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methylpentan-1-one?
The canonical SMILES for 2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methylpentan-1-one is CCC(C)C(N)C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methylpentan-1-one?
The InChIKey is QXVMVDNFGWSSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O3S/c1-3-13(2)16(19)17(22)20-9-4-10-21(12-11-20)25(23,24)15-7-5-14(18)6-8-15/h5-8,13,16H,3-4,9-12,19H2,1-2H3.
What are the key properties of 2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methylpentan-1-one?
2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methylpentan-1-one has a molecular weight of 371.48 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methylpentan-1-one is sourced from PubChem (CID 119696007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).