1,4-bis[(4-fluoro-3-methoxyphenyl)sulfonyl]-1,4-diazepane

C19H22F2N2O6S2 — CID 22332516

IUPAC1,4-bis[(4-fluoro-3-methoxyphenyl)sulfonyl]-1,4-diazepane
SMILESCOc1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(F)c(OC)c3)CC2)ccc1F
InChIInChI=1S/C19H22F2N2O6S2/c1-28-18-12-14(4-6-16(18)20)30(24,25)22-8-3-9-23(11-10-22)31(26,27)15-5-7-17(21)19(13-15)29-2/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyCHJPANBUZAAMMF-UHFFFAOYSA-N
MW476.52 g/mol
LogP2.07
Rot. Bonds6

About 1,4-bis[(4-fluoro-3-methoxyphenyl)sulfonyl]-1,4-diazepane

1,4-bis[(4-fluoro-3-methoxyphenyl)sulfonyl]-1,4-diazepane (PubChem CID 22332516) has the molecular formula C19H22F2N2O6S2 and a molecular weight of 476.52 g/mol. Its IUPAC name is 1,4-bis[(4-fluoro-3-methoxyphenyl)sulfonyl]-1,4-diazepane.

Molecular Properties

Compound Name1,4-bis[(4-fluoro-3-methoxyphenyl)sulfonyl]-1,4-diazepane
PubChem CID22332516
Molecular FormulaC19H22F2N2O6S2
Molecular Weight476.52 g/mol
Exact Mass476.09
IUPAC Name1,4-bis[(4-fluoro-3-methoxyphenyl)sulfonyl]-1,4-diazepane
SMILESCOc1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(F)c(OC)c3)CC2)ccc1F
InChIInChI=1S/C19H22F2N2O6S2/c1-28-18-12-14(4-6-16(18)20)30(24,25)22-8-3-9-23(11-10-22)31(26,27)15-5-7-17(21)19(13-15)29-2/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyCHJPANBUZAAMMF-UHFFFAOYSA-N
XLogP2.07
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluoro-3-methoxyphenyl)sulfonylazepane
CID 8721927
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544552
1-(3-ethoxy-4-fluorophenyl)sulfonylazepane
CID 935230
1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 110818979
1-(4-iodo-3-methoxyphenyl)sulfonylpyrrolidine
CID 19132660
1,4-bis[(2-fluoro-4,5-dimethoxyphenyl)sulfonyl]-1,4-diazepane
CID 5305602
3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711818
1-(3,4-difluorophenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
CID 110799661
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 31814418
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonylpiperazine
CID 6491446
1-ethyl-4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazine
CID 39730317
[4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
CID 112823147

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(4-fluoro-3-methoxyphenyl)sulfonyl]-1,4-diazepane?
The IUPAC name of 1,4-bis[(4-fluoro-3-methoxyphenyl)sulfonyl]-1,4-diazepane (CID 22332516) is 1,4-bis[(4-fluoro-3-methoxyphenyl)sulfonyl]-1,4-diazepane.
What is the SMILES notation for 1,4-bis[(4-fluoro-3-methoxyphenyl)sulfonyl]-1,4-diazepane?
The canonical SMILES for 1,4-bis[(4-fluoro-3-methoxyphenyl)sulfonyl]-1,4-diazepane is COc1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(F)c(OC)c3)CC2)ccc1F.
What is the InChIKey of 1,4-bis[(4-fluoro-3-methoxyphenyl)sulfonyl]-1,4-diazepane?
The InChIKey is CHJPANBUZAAMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O6S2/c1-28-18-12-14(4-6-16(18)20)30(24,25)22-8-3-9-23(11-10-22)31(26,27)15-5-7-17(21)19(13-15)29-2/h4-7,12-13H,3,8-11H2,1-2H3.
What are the key properties of 1,4-bis[(4-fluoro-3-methoxyphenyl)sulfonyl]-1,4-diazepane?
1,4-bis[(4-fluoro-3-methoxyphenyl)sulfonyl]-1,4-diazepane has a molecular weight of 476.52 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(4-fluoro-3-methoxyphenyl)sulfonyl]-1,4-diazepane is sourced from PubChem (CID 22332516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).