(3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone

C19H20BrFN2O4S — CID 55929141

IUPAC(3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCc1cc(Br)c(O)c(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C19H20BrFN2O4S/c1-13-11-16(18(24)17(20)12-13)19(25)22-7-2-8-23(10-9-22)28(26,27)15-5-3-14(21)4-6-15/h3-6,11-12,24H,2,7-10H2,1H3
InChIKeyFLVSWAPOHAMTBR-UHFFFAOYSA-N
MW471.35 g/mol
LogP3.14
Rot. Bonds3

About (3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone

(3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 55929141) has the molecular formula C19H20BrFN2O4S and a molecular weight of 471.35 g/mol. Its IUPAC name is (3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID55929141
Molecular FormulaC19H20BrFN2O4S
Molecular Weight471.35 g/mol
Exact Mass470.03
IUPAC Name(3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCc1cc(Br)c(O)c(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C19H20BrFN2O4S/c1-13-11-16(18(24)17(20)12-13)19(25)22-7-2-8-23(10-9-22)28(26,27)15-5-3-14(21)4-6-15/h3-6,11-12,24H,2,7-10H2,1H3
InChIKeyFLVSWAPOHAMTBR-UHFFFAOYSA-N
XLogP3.14
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-bromo-2-hydroxy-5-methylphenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55940824
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 8924723
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 31667688
(5-fluoro-2-methoxyphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31117130
2-(2-bromo-4-fluorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 38838607
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 8924804
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 31793755
(3-bromo-2-hydroxy-5-methylphenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 55928835
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 51248346
2-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 60550834
N-(3,5-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 6467928
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 33050389

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 55929141) is (3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone is Cc1cc(Br)c(O)c(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of (3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is FLVSWAPOHAMTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN2O4S/c1-13-11-16(18(24)17(20)12-13)19(25)22-7-2-8-23(10-9-22)28(26,27)15-5-3-14(21)4-6-15/h3-6,11-12,24H,2,7-10H2,1H3.
What are the key properties of (3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
(3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 471.35 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55929141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).