1-(2-bromo-4-fluorophenyl)sulfonyl-4-[(4-chlorophenyl)methyl]-1,4-diazepane

C18H19BrClFN2O2S — CID 52697129

IUPAC1-(2-bromo-4-fluorophenyl)sulfonyl-4-[(4-chlorophenyl)methyl]-1,4-diazepane
SMILESO=S(=O)(c1ccc(F)cc1Br)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H19BrClFN2O2S/c19-17-12-16(21)6-7-18(17)26(24,25)23-9-1-8-22(10-11-23)13-14-2-4-15(20)5-3-14/h2-7,12H,1,8-11,13H2
InChIKeyTYVVVGBWUFCRDH-UHFFFAOYSA-N
MW461.78 g/mol
LogP4.14
Rot. Bonds4

About 1-(2-bromo-4-fluorophenyl)sulfonyl-4-[(4-chlorophenyl)methyl]-1,4-diazepane

1-(2-bromo-4-fluorophenyl)sulfonyl-4-[(4-chlorophenyl)methyl]-1,4-diazepane (PubChem CID 52697129) has the molecular formula C18H19BrClFN2O2S and a molecular weight of 461.78 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)sulfonyl-4-[(4-chlorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)sulfonyl-4-[(4-chlorophenyl)methyl]-1,4-diazepane
PubChem CID52697129
Molecular FormulaC18H19BrClFN2O2S
Molecular Weight461.78 g/mol
Exact Mass460.00
IUPAC Name1-(2-bromo-4-fluorophenyl)sulfonyl-4-[(4-chlorophenyl)methyl]-1,4-diazepane
SMILESO=S(=O)(c1ccc(F)cc1Br)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H19BrClFN2O2S/c19-17-12-16(21)6-7-18(17)26(24,25)23-9-1-8-22(10-11-23)13-14-2-4-15(20)5-3-14/h2-7,12H,1,8-11,13H2
InChIKeyTYVVVGBWUFCRDH-UHFFFAOYSA-N
XLogP4.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.78
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-(2,4-difluorophenyl)sulfonylpiperazine
CID 19682650
1-benzyl-4-(2-bromophenyl)sulfonyl-1,4-diazepane
CID 3819879
1-[(4-tert-butylphenyl)methyl]-4-(2-chloro-4-fluorophenyl)sulfonylpiperazine
CID 3766519
1-(2,4-difluorophenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
CID 8771280
1-(2,5-difluorophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 17461113
1,4-bis[(2,4-dibromophenyl)sulfonyl]-1,4-diazepane
CID 21210164
1-(4-fluoro-2-methylphenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 110709179
dimethyl 2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate
CID 55488919
1-(4-chloro-2-fluorophenyl)sulfonylpiperidine
CID 60639529
1-(2,6-difluorophenyl)sulfonyl-4-[(4-fluorophenyl)methyl]piperazine
CID 3698955
1-[(3-chloro-4-fluorophenyl)methyl]azetidine
CID 126990716
1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine
CID 22208104

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)sulfonyl-4-[(4-chlorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)sulfonyl-4-[(4-chlorophenyl)methyl]-1,4-diazepane (CID 52697129) is 1-(2-bromo-4-fluorophenyl)sulfonyl-4-[(4-chlorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)sulfonyl-4-[(4-chlorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)sulfonyl-4-[(4-chlorophenyl)methyl]-1,4-diazepane is O=S(=O)(c1ccc(F)cc1Br)N1CCCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)sulfonyl-4-[(4-chlorophenyl)methyl]-1,4-diazepane?
The InChIKey is TYVVVGBWUFCRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClFN2O2S/c19-17-12-16(21)6-7-18(17)26(24,25)23-9-1-8-22(10-11-23)13-14-2-4-15(20)5-3-14/h2-7,12H,1,8-11,13H2.
What are the key properties of 1-(2-bromo-4-fluorophenyl)sulfonyl-4-[(4-chlorophenyl)methyl]-1,4-diazepane?
1-(2-bromo-4-fluorophenyl)sulfonyl-4-[(4-chlorophenyl)methyl]-1,4-diazepane has a molecular weight of 461.78 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)sulfonyl-4-[(4-chlorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 52697129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).