[4-(cyclopropylmethylsulfonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone

C16H21FN2O3S — CID 71864041

IUPAC[4-(cyclopropylmethylsulfonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CCCN(S(=O)(=O)CC2CC2)CC1
InChIInChI=1S/C16H21FN2O3S/c17-15-5-2-1-4-14(15)16(20)18-8-3-9-19(11-10-18)23(21,22)12-13-6-7-13/h1-2,4-5,13H,3,6-12H2
InChIKeyGNPNWCDILBSBGR-UHFFFAOYSA-N
MW340.42 g/mol
LogP1.71
Rot. Bonds4

About [4-(cyclopropylmethylsulfonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone

[4-(cyclopropylmethylsulfonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone (PubChem CID 71864041) has the molecular formula C16H21FN2O3S and a molecular weight of 340.42 g/mol. Its IUPAC name is [4-(cyclopropylmethylsulfonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(cyclopropylmethylsulfonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
PubChem CID71864041
Molecular FormulaC16H21FN2O3S
Molecular Weight340.42 g/mol
Exact Mass340.13
IUPAC Name[4-(cyclopropylmethylsulfonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CCCN(S(=O)(=O)CC2CC2)CC1
InChIInChI=1S/C16H21FN2O3S/c17-15-5-2-1-4-14(15)16(20)18-8-3-9-19(11-10-18)23(21,22)12-13-6-7-13/h1-2,4-5,13H,3,6-12H2
InChIKeyGNPNWCDILBSBGR-UHFFFAOYSA-N
XLogP1.71
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-butylsulfonyl-1,4-diazepan-1-yl)-(2-fluorophenyl)methanone
CID 110798349
[4-(benzenesulfonylmethyl)piperidin-1-yl]-(2-fluorophenyl)methanone
CID 110661954
(2-fluorophenyl)-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 136546158
[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78873668
cyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78849804
(2-fluorophenyl)-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]methanone
CID 110365284
(2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798797
N-(4-ethylcyclohexyl)-4-(2-fluorobenzoyl)piperazine-1-carboxamide
CID 87039063
(2-fluorophenyl)-[4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone
CID 78849520
N-(2-cyanoethyl)-4-(2-fluorobenzoyl)-N-methyl-1,4-diazepane-1-sulfonamide
CID 78858133
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
(4-cyclopentylpiperazin-1-yl)-(2-fluorophenyl)methanone
CID 796441

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylmethylsulfonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-(cyclopropylmethylsulfonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone (CID 71864041) is [4-(cyclopropylmethylsulfonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-(cyclopropylmethylsulfonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-(cyclopropylmethylsulfonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone is O=C(c1ccccc1F)N1CCCN(S(=O)(=O)CC2CC2)CC1.
What is the InChIKey of [4-(cyclopropylmethylsulfonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is GNPNWCDILBSBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3S/c17-15-5-2-1-4-14(15)16(20)18-8-3-9-19(11-10-18)23(21,22)12-13-6-7-13/h1-2,4-5,13H,3,6-12H2.
What are the key properties of [4-(cyclopropylmethylsulfonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
[4-(cyclopropylmethylsulfonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 340.42 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-(cyclopropylmethylsulfonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 71864041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).