(5-chloro-2-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone

C15H20ClFN2O3S — CID 110810249

IUPAC(5-chloro-2-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCCCS(=O)(=O)N1CCCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C15H20ClFN2O3S/c1-2-10-23(21,22)19-7-3-6-18(8-9-19)15(20)13-11-12(16)4-5-14(13)17/h4-5,11H,2-3,6-10H2,1H3
InChIKeyRCHUIJPAOWWJNT-UHFFFAOYSA-N
MW362.85 g/mol
LogP2.37
Rot. Bonds4

About (5-chloro-2-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone

(5-chloro-2-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 110810249) has the molecular formula C15H20ClFN2O3S and a molecular weight of 362.85 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID110810249
Molecular FormulaC15H20ClFN2O3S
Molecular Weight362.85 g/mol
Exact Mass362.09
IUPAC Name(5-chloro-2-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCCCS(=O)(=O)N1CCCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C15H20ClFN2O3S/c1-2-10-23(21,22)19-7-3-6-18(8-9-19)15(20)13-11-12(16)4-5-14(13)17/h4-5,11H,2-3,6-10H2,1H3
InChIKeyRCHUIJPAOWWJNT-UHFFFAOYSA-N
XLogP2.37
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.85
LogP ≤ 52.37
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
1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 61073381
(5-chloro-2-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47136662
(4-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798399
(5-fluoro-2-methoxyphenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810213
(4-chlorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 777474
(3-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798366
phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798192
azepan-1-yl-(5-chloro-2-fluorophenyl)methanone
CID 60675642
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
(5-chloro-2-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60675583
(3-fluoro-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 115646331

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (5-chloro-2-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone (CID 110810249) is (5-chloro-2-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (5-chloro-2-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (5-chloro-2-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone is CCCS(=O)(=O)N1CCCN(C(=O)c2cc(Cl)ccc2F)CC1.
What is the InChIKey of (5-chloro-2-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is RCHUIJPAOWWJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O3S/c1-2-10-23(21,22)19-7-3-6-18(8-9-19)15(20)13-11-12(16)4-5-14(13)17/h4-5,11H,2-3,6-10H2,1H3.
What are the key properties of (5-chloro-2-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone?
(5-chloro-2-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 362.85 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 110810249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).