3-[[4-(2,6-difluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]aniline

C18H21F2N3O5S2 — CID 44543611

IUPAC3-[[4-(2,6-difluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]aniline
SMILESCOc1cc(F)c(S(=O)(=O)N2CCCN(S(=O)(=O)c3cccc(N)c3)CC2)c(F)c1
InChIInChI=1S/C18H21F2N3O5S2/c1-28-14-11-16(19)18(17(20)12-14)30(26,27)23-7-3-6-22(8-9-23)29(24,25)15-5-2-4-13(21)10-15/h2,4-5,10-12H,3,6-9,21H2,1H3
InChIKeyTVDSPLVXSCQWCV-UHFFFAOYSA-N
MW461.51 g/mol
LogP1.64
Rot. Bonds5

About 3-[[4-(2,6-difluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]aniline

3-[[4-(2,6-difluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]aniline (PubChem CID 44543611) has the molecular formula C18H21F2N3O5S2 and a molecular weight of 461.51 g/mol. Its IUPAC name is 3-[[4-(2,6-difluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]aniline.

Molecular Properties

Compound Name3-[[4-(2,6-difluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]aniline
PubChem CID44543611
Molecular FormulaC18H21F2N3O5S2
Molecular Weight461.51 g/mol
Exact Mass461.09
IUPAC Name3-[[4-(2,6-difluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]aniline
SMILESCOc1cc(F)c(S(=O)(=O)N2CCCN(S(=O)(=O)c3cccc(N)c3)CC2)c(F)c1
InChIInChI=1S/C18H21F2N3O5S2/c1-28-14-11-16(19)18(17(20)12-14)30(26,27)23-7-3-6-22(8-9-23)29(24,25)15-5-2-4-13(21)10-15/h2,4-5,10-12H,3,6-9,21H2,1H3
InChIKeyTVDSPLVXSCQWCV-UHFFFAOYSA-N
XLogP1.64
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-difluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]aniline?
The IUPAC name of 3-[[4-(2,6-difluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]aniline (CID 44543611) is 3-[[4-(2,6-difluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]aniline.
What is the SMILES notation for 3-[[4-(2,6-difluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]aniline?
The canonical SMILES for 3-[[4-(2,6-difluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]aniline is COc1cc(F)c(S(=O)(=O)N2CCCN(S(=O)(=O)c3cccc(N)c3)CC2)c(F)c1.
What is the InChIKey of 3-[[4-(2,6-difluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]aniline?
The InChIKey is TVDSPLVXSCQWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O5S2/c1-28-14-11-16(19)18(17(20)12-14)30(26,27)23-7-3-6-22(8-9-23)29(24,25)15-5-2-4-13(21)10-15/h2,4-5,10-12H,3,6-9,21H2,1H3.
What are the key properties of 3-[[4-(2,6-difluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]aniline?
3-[[4-(2,6-difluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]aniline has a molecular weight of 461.51 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,6-difluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]aniline is sourced from PubChem (CID 44543611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).