(4-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone

C15H21FN2O3S — CID 110798399

IUPAC(4-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCCCS(=O)(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C15H21FN2O3S/c1-2-12-22(20,21)18-9-3-8-17(10-11-18)15(19)13-4-6-14(16)7-5-13/h4-7H,2-3,8-12H2,1H3
InChIKeyPGHQRFVKJWZJGS-UHFFFAOYSA-N
MW328.41 g/mol
LogP1.71
Rot. Bonds4

About (4-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone

(4-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 110798399) has the molecular formula C15H21FN2O3S and a molecular weight of 328.41 g/mol. Its IUPAC name is (4-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID110798399
Molecular FormulaC15H21FN2O3S
Molecular Weight328.41 g/mol
Exact Mass328.13
IUPAC Name(4-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCCCS(=O)(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C15H21FN2O3S/c1-2-12-22(20,21)18-9-3-8-17(10-11-18)15(19)13-4-6-14(16)7-5-13/h4-7H,2-3,8-12H2,1H3
InChIKeyPGHQRFVKJWZJGS-UHFFFAOYSA-N
XLogP1.71
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-fluorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone;oxalic acid
CID 171154802
phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798192
(3-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798366
(4-ethylsulfonylpiperazin-1-yl)-(4-fluorophenyl)methanone;oxalic acid
CID 171154784
(4-chlorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 777474
(4-propylphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 47886259
(5-fluoro-2-methoxyphenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810213
(5-chloro-2-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810249
(4-ethoxyphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110804828
3H-benzimidazol-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810196
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 18169368
2,3-dihydro-1-benzofuran-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810264

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (4-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone (CID 110798399) is (4-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (4-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (4-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone is CCCS(=O)(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (4-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is PGHQRFVKJWZJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3S/c1-2-12-22(20,21)18-9-3-8-17(10-11-18)15(19)13-4-6-14(16)7-5-13/h4-7H,2-3,8-12H2,1H3.
What are the key properties of (4-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone?
(4-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 328.41 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 110798399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).