[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone

C18H17ClF2N2O3S — CID 78873668

IUPAC[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CCCN(S(=O)(=O)c2cccc(Cl)c2F)CC1
InChIInChI=1S/C18H17ClF2N2O3S/c19-14-6-3-8-16(17(14)21)27(25,26)23-10-4-9-22(11-12-23)18(24)13-5-1-2-7-15(13)20/h1-3,5-8H,4,9-12H2
InChIKeyRBYOOONAWIEOCQ-UHFFFAOYSA-N
MW414.86 g/mol
LogP3.15
Rot. Bonds3

About [4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone

[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone (PubChem CID 78873668) has the molecular formula C18H17ClF2N2O3S and a molecular weight of 414.86 g/mol. Its IUPAC name is [4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
PubChem CID78873668
Molecular FormulaC18H17ClF2N2O3S
Molecular Weight414.86 g/mol
Exact Mass414.06
IUPAC Name[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CCCN(S(=O)(=O)c2cccc(Cl)c2F)CC1
InChIInChI=1S/C18H17ClF2N2O3S/c19-14-6-3-8-16(17(14)21)27(25,26)23-10-4-9-22(11-12-23)18(24)13-5-1-2-7-15(13)20/h1-3,5-8H,4,9-12H2
InChIKeyRBYOOONAWIEOCQ-UHFFFAOYSA-N
XLogP3.15
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-fluorophenyl)-[4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone
CID 78849520
[4-(cyclopropylmethylsulfonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 71864041
4-(3-chloro-2-fluorobenzoyl)piperazine-1-sulfonamide
CID 81004842
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
(2-fluorophenyl)-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 136546158
(2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798797
azepan-1-yl-(3-chloro-2-fluorophenyl)methanone
CID 80949460
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 18167691
(2-chloro-6-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110738791
2-[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63310054
(4-butylsulfonyl-1,4-diazepan-1-yl)-(2-fluorophenyl)methanone
CID 110798349
(5-chloro-2-fluorophenyl)-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27757766

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone (CID 78873668) is [4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone is O=C(c1ccccc1F)N1CCCN(S(=O)(=O)c2cccc(Cl)c2F)CC1.
What is the InChIKey of [4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is RBYOOONAWIEOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N2O3S/c19-14-6-3-8-16(17(14)21)27(25,26)23-10-4-9-22(11-12-23)18(24)13-5-1-2-7-15(13)20/h1-3,5-8H,4,9-12H2.
What are the key properties of [4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 414.86 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 78873668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).