1-(3,4-difluorophenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane

C13H18F2N2O4S2 — CID 110799661

IUPAC1-(3,4-difluorophenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
SMILESCCS(=O)(=O)N1CCCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C13H18F2N2O4S2/c1-2-22(18,19)16-6-3-7-17(9-8-16)23(20,21)11-4-5-12(14)13(15)10-11/h4-5,10H,2-3,6-9H2,1H3
InChIKeyCYRNGLSINJGISK-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.01
Rot. Bonds4

About 1-(3,4-difluorophenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane

1-(3,4-difluorophenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane (PubChem CID 110799661) has the molecular formula C13H18F2N2O4S2 and a molecular weight of 368.43 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
PubChem CID110799661
Molecular FormulaC13H18F2N2O4S2
Molecular Weight368.43 g/mol
Exact Mass368.07
IUPAC Name1-(3,4-difluorophenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
SMILESCCS(=O)(=O)N1CCCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C13H18F2N2O4S2/c1-2-22(18,19)16-6-3-7-17(9-8-16)23(20,21)11-4-5-12(14)13(15)10-11/h4-5,10H,2-3,6-9H2,1H3
InChIKeyCYRNGLSINJGISK-UHFFFAOYSA-N
XLogP1.01
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
CID 110799629
1,4-bis[(4-fluoro-3-methoxyphenyl)sulfonyl]-1,4-diazepane
CID 22332516
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 31814418
1-(2-chloroethyl)-4-(3,4-difluorophenyl)sulfonylpiperazine
CID 63397139
4-cyclopropylidene-1-(3,4-difluorophenyl)sulfonylpiperidine
CID 121187202
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78780026
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 38700227
1-[4-(4-fluoro-3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796728
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one
CID 78780039
1-(3,4-dimethylphenyl)sulfonyl-4-propylsulfonyl-1,4-diazepane
CID 110799671
1-(4-bromo-3-fluorophenyl)sulfonyl-4-methyl-1,4-diazepane
CID 113349608
2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
CID 82843705

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane?
The IUPAC name of 1-(3,4-difluorophenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane (CID 110799661) is 1-(3,4-difluorophenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(3,4-difluorophenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-(3,4-difluorophenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane is CCS(=O)(=O)N1CCCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-(3,4-difluorophenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane?
The InChIKey is CYRNGLSINJGISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O4S2/c1-2-22(18,19)16-6-3-7-17(9-8-16)23(20,21)11-4-5-12(14)13(15)10-11/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane?
1-(3,4-difluorophenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane has a molecular weight of 368.43 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane is sourced from PubChem (CID 110799661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).