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

C15H21FN2O3S — CID 110798366

IUPAC(3-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCCCS(=O)(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C15H21FN2O3S/c1-2-11-22(20,21)18-8-4-7-17(9-10-18)15(19)13-5-3-6-14(16)12-13/h3,5-6,12H,2,4,7-11H2,1H3
InChIKeyNSUURBWWQPOXCV-UHFFFAOYSA-N
MW328.41 g/mol
LogP1.71
Rot. Bonds4

About (3-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone

(3-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 110798366) has the molecular formula C15H21FN2O3S and a molecular weight of 328.41 g/mol. Its IUPAC name is (3-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID110798366
Molecular FormulaC15H21FN2O3S
Molecular Weight328.41 g/mol
Exact Mass328.13
IUPAC Name(3-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCCCS(=O)(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C15H21FN2O3S/c1-2-11-22(20,21)18-8-4-7-17(9-10-18)15(19)13-5-3-6-14(16)12-13/h3,5-6,12H,2,4,7-11H2,1H3
InChIKeyNSUURBWWQPOXCV-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-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798399
phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798192
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
3H-benzimidazol-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810196
(5-fluoro-2-methoxyphenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810213
3-(4-propylsulfonylpiperazine-1-carbonyl)benzonitrile
CID 110818216
(5-chloro-2-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810249
(3-nitrophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 719645
(4-fluorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone;oxalic acid
CID 171154802
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
2,3-dihydro-1-benzofuran-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810264
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 110799511

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (3-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone (CID 110798366) is (3-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (3-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (3-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone is CCCS(=O)(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of (3-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is NSUURBWWQPOXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3S/c1-2-11-22(20,21)18-8-4-7-17(9-10-18)15(19)13-5-3-6-14(16)12-13/h3,5-6,12H,2,4,7-11H2,1H3.
What are the key properties of (3-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone?
(3-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 (3-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 110798366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).