1,4-bis[(2-fluoro-4,5-dimethoxyphenyl)sulfonyl]-1,4-diazepane

C21H26F2N2O8S2 — CID 5305602

IUPAC1,4-bis[(2-fluoro-4,5-dimethoxyphenyl)sulfonyl]-1,4-diazepane
SMILESCOc1cc(F)c(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc(OC)c(OC)cc3F)CC2)cc1OC
InChIInChI=1S/C21H26F2N2O8S2/c1-30-16-10-14(22)20(12-18(16)32-3)34(26,27)24-6-5-7-25(9-8-24)35(28,29)21-13-19(33-4)17(31-2)11-15(21)23/h10-13H,5-9H2,1-4H3
InChIKeyTWDQAGMHXUCVIE-UHFFFAOYSA-N
MW536.58 g/mol
LogP2.08
Rot. Bonds8

About 1,4-bis[(2-fluoro-4,5-dimethoxyphenyl)sulfonyl]-1,4-diazepane

1,4-bis[(2-fluoro-4,5-dimethoxyphenyl)sulfonyl]-1,4-diazepane (PubChem CID 5305602) has the molecular formula C21H26F2N2O8S2 and a molecular weight of 536.58 g/mol. Its IUPAC name is 1,4-bis[(2-fluoro-4,5-dimethoxyphenyl)sulfonyl]-1,4-diazepane.

Molecular Properties

Compound Name1,4-bis[(2-fluoro-4,5-dimethoxyphenyl)sulfonyl]-1,4-diazepane
PubChem CID5305602
Molecular FormulaC21H26F2N2O8S2
Molecular Weight536.58 g/mol
Exact Mass536.11
IUPAC Name1,4-bis[(2-fluoro-4,5-dimethoxyphenyl)sulfonyl]-1,4-diazepane
SMILESCOc1cc(F)c(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc(OC)c(OC)cc3F)CC2)cc1OC
InChIInChI=1S/C21H26F2N2O8S2/c1-30-16-10-14(22)20(12-18(16)32-3)34(26,27)24-6-5-7-25(9-8-24)35(28,29)21-13-19(33-4)17(31-2)11-15(21)23/h10-13H,5-9H2,1-4H3
InChIKeyTWDQAGMHXUCVIE-UHFFFAOYSA-N
XLogP2.08
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperidin-3-ol
CID 43502996
(3S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 79031393
1,4-bis[(4-fluoro-3-methoxyphenyl)sulfonyl]-1,4-diazepane
CID 22332516
[4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 55913825
1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine
CID 849991
(2S,4R)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperidin-4-ol
CID 99779452
(2R,4R)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperidin-4-ol
CID 99779451
1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine
CID 778428
(2S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120717062
1-(4-fluoro-3-methoxyphenyl)sulfonylazepane
CID 8721927
1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936
1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963342

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(2-fluoro-4,5-dimethoxyphenyl)sulfonyl]-1,4-diazepane?
The IUPAC name of 1,4-bis[(2-fluoro-4,5-dimethoxyphenyl)sulfonyl]-1,4-diazepane (CID 5305602) is 1,4-bis[(2-fluoro-4,5-dimethoxyphenyl)sulfonyl]-1,4-diazepane.
What is the SMILES notation for 1,4-bis[(2-fluoro-4,5-dimethoxyphenyl)sulfonyl]-1,4-diazepane?
The canonical SMILES for 1,4-bis[(2-fluoro-4,5-dimethoxyphenyl)sulfonyl]-1,4-diazepane is COc1cc(F)c(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc(OC)c(OC)cc3F)CC2)cc1OC.
What is the InChIKey of 1,4-bis[(2-fluoro-4,5-dimethoxyphenyl)sulfonyl]-1,4-diazepane?
The InChIKey is TWDQAGMHXUCVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O8S2/c1-30-16-10-14(22)20(12-18(16)32-3)34(26,27)24-6-5-7-25(9-8-24)35(28,29)21-13-19(33-4)17(31-2)11-15(21)23/h10-13H,5-9H2,1-4H3.
What are the key properties of 1,4-bis[(2-fluoro-4,5-dimethoxyphenyl)sulfonyl]-1,4-diazepane?
1,4-bis[(2-fluoro-4,5-dimethoxyphenyl)sulfonyl]-1,4-diazepane has a molecular weight of 536.58 g/mol, XLogP of 2.08, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(2-fluoro-4,5-dimethoxyphenyl)sulfonyl]-1,4-diazepane is sourced from PubChem (CID 5305602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).