1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-thiophen-3-ylpropan-1-one

C18H21FN2O3S2 — CID 31794119

IUPAC1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESO=C(CCc1ccsc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H21FN2O3S2/c19-16-3-5-17(6-4-16)26(23,24)21-10-1-9-20(11-12-21)18(22)7-2-15-8-13-25-14-15/h3-6,8,13-14H,1-2,7,9-12H2
InChIKeyIKNGJBPWEIWSCU-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.74
Rot. Bonds5

About 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-thiophen-3-ylpropan-1-one

1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-thiophen-3-ylpropan-1-one (PubChem CID 31794119) has the molecular formula C18H21FN2O3S2 and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-thiophen-3-ylpropan-1-one
PubChem CID31794119
Molecular FormulaC18H21FN2O3S2
Molecular Weight396.51 g/mol
Exact Mass396.10
IUPAC Name1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESO=C(CCc1ccsc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H21FN2O3S2/c19-16-3-5-17(6-4-16)26(23,24)21-10-1-9-20(11-12-21)18(22)7-2-15-8-13-25-14-15/h3-6,8,13-14H,1-2,7,9-12H2
InChIKeyIKNGJBPWEIWSCU-UHFFFAOYSA-N
XLogP2.74
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-thiophen-3-ylpropan-1-one (CID 31794119) is 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-thiophen-3-ylpropan-1-one is O=C(CCc1ccsc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-thiophen-3-ylpropan-1-one?
The InChIKey is IKNGJBPWEIWSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3S2/c19-16-3-5-17(6-4-16)26(23,24)21-10-1-9-20(11-12-21)18(22)7-2-15-8-13-25-14-15/h3-6,8,13-14H,1-2,7,9-12H2.
What are the key properties of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-thiophen-3-ylpropan-1-one?
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-thiophen-3-ylpropan-1-one has a molecular weight of 396.51 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 31794119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).