1-[4-(3-fluorophenyl)butan-2-yl]-4-methylsulfonyl-1,4-diazepane

C16H25FN2O2S — CID 86787373

IUPAC1-[4-(3-fluorophenyl)butan-2-yl]-4-methylsulfonyl-1,4-diazepane
SMILESCC(CCc1cccc(F)c1)N1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H25FN2O2S/c1-14(7-8-15-5-3-6-16(17)13-15)18-9-4-10-19(12-11-18)22(2,20)21/h3,5-6,13-14H,4,7-12H2,1-2H3
InChIKeyMPDAJOIKQRWCFC-UHFFFAOYSA-N
MW328.45 g/mol
LogP2.11
Rot. Bonds5

About 1-[4-(3-fluorophenyl)butan-2-yl]-4-methylsulfonyl-1,4-diazepane

1-[4-(3-fluorophenyl)butan-2-yl]-4-methylsulfonyl-1,4-diazepane (PubChem CID 86787373) has the molecular formula C16H25FN2O2S and a molecular weight of 328.45 g/mol. Its IUPAC name is 1-[4-(3-fluorophenyl)butan-2-yl]-4-methylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[4-(3-fluorophenyl)butan-2-yl]-4-methylsulfonyl-1,4-diazepane
PubChem CID86787373
Molecular FormulaC16H25FN2O2S
Molecular Weight328.45 g/mol
Exact Mass328.16
IUPAC Name1-[4-(3-fluorophenyl)butan-2-yl]-4-methylsulfonyl-1,4-diazepane
SMILESCC(CCc1cccc(F)c1)N1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H25FN2O2S/c1-14(7-8-15-5-3-6-16(17)13-15)18-9-4-10-19(12-11-18)22(2,20)21/h3,5-6,13-14H,4,7-12H2,1-2H3
InChIKeyMPDAJOIKQRWCFC-UHFFFAOYSA-N
XLogP2.11
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[4-(3-fluorophenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone
CID 75520090
1-methylsulfonyl-4-(4-phenylbutan-2-yl)piperazine;oxalic acid
CID 2901582
1-(4-fluorophenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazine
CID 1151796
1-[4-(3-fluorophenyl)butan-2-yl]-4-(1,2,4-triazol-1-yl)piperidine
CID 86787384
1-(3-fluorophenyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-amine
CID 62993250
N-[1-(3-fluorophenyl)propan-2-yl]-1-methylsulfonylpiperidin-4-amine
CID 115708819
methyl (2R)-4-[(2R)-4-(3-fluorophenyl)butan-2-yl]morpholine-2-carboxylate
CID 98891679
(2R,6R)-4-[(2R)-4-(3-fluorophenyl)butan-2-yl]-6-methylmorpholine-2-carboxamide
CID 98888148
N-[2-(3-fluorophenyl)ethyl]pyrrolidine-1-sulfonamide
CID 127505076
tert-butyl 2-[4-(3-fluorophenyl)butan-2-yl]pyrazolidine-1-carboxylate
CID 119040774
1-(benzenesulfonyl)-4-(4-phenylbutan-2-yl)piperazine;oxalic acid
CID 2901913
1-(3-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 79610680

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluorophenyl)butan-2-yl]-4-methylsulfonyl-1,4-diazepane?
The IUPAC name of 1-[4-(3-fluorophenyl)butan-2-yl]-4-methylsulfonyl-1,4-diazepane (CID 86787373) is 1-[4-(3-fluorophenyl)butan-2-yl]-4-methylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[4-(3-fluorophenyl)butan-2-yl]-4-methylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-[4-(3-fluorophenyl)butan-2-yl]-4-methylsulfonyl-1,4-diazepane is CC(CCc1cccc(F)c1)N1CCCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-[4-(3-fluorophenyl)butan-2-yl]-4-methylsulfonyl-1,4-diazepane?
The InChIKey is MPDAJOIKQRWCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O2S/c1-14(7-8-15-5-3-6-16(17)13-15)18-9-4-10-19(12-11-18)22(2,20)21/h3,5-6,13-14H,4,7-12H2,1-2H3.
What are the key properties of 1-[4-(3-fluorophenyl)butan-2-yl]-4-methylsulfonyl-1,4-diazepane?
1-[4-(3-fluorophenyl)butan-2-yl]-4-methylsulfonyl-1,4-diazepane has a molecular weight of 328.45 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluorophenyl)butan-2-yl]-4-methylsulfonyl-1,4-diazepane is sourced from PubChem (CID 86787373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).