1-(3-phenylphenyl)sulfonyl-1,4-diazepane

C17H20N2O2S — CID 120999353

IUPAC1-(3-phenylphenyl)sulfonyl-1,4-diazepane
SMILESO=S(=O)(c1cccc(-c2ccccc2)c1)N1CCCNCC1
InChIInChI=1S/C17H20N2O2S/c20-22(21,19-12-5-10-18-11-13-19)17-9-4-8-16(14-17)15-6-2-1-3-7-15/h1-4,6-9,14,18H,5,10-13H2
InChIKeyBDMAHTZJOBVEFI-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.34
Rot. Bonds3

About 1-(3-phenylphenyl)sulfonyl-1,4-diazepane

1-(3-phenylphenyl)sulfonyl-1,4-diazepane (PubChem CID 120999353) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-(3-phenylphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3-phenylphenyl)sulfonyl-1,4-diazepane
PubChem CID120999353
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1-(3-phenylphenyl)sulfonyl-1,4-diazepane
SMILESO=S(=O)(c1cccc(-c2ccccc2)c1)N1CCCNCC1
InChIInChI=1S/C17H20N2O2S/c20-22(21,19-12-5-10-18-11-13-19)17-9-4-8-16(14-17)15-6-2-1-3-7-15/h1-4,6-9,14,18H,5,10-13H2
InChIKeyBDMAHTZJOBVEFI-UHFFFAOYSA-N
XLogP2.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-phenylphenyl)sulfonyl-1,4-diazepane
CID 119963549
3-(1,4-diazepan-1-ylsulfonyl)benzoic acid
CID 61405195
3-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylbenzenesulfonamide
CID 119963222
1-[3-(bromomethyl)phenyl]sulfonyl-1,4-diazepane
CID 71650578
3-piperazin-1-ylsulfonylbenzoic acid
CID 18801880
1-[3-(1,4-diazepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119963642
1-(3-ethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 120999396
N,N-dimethyl-3-piperazin-1-ylsulfonylbenzenesulfonamide
CID 119961539
3-(3-pyrrolidin-1-ylsulfonylphenyl)phenol
CID 53218745
3-(1,4-diazepan-1-ylsulfonyl)-N-[(1S)-1-phenylethyl]benzamide
CID 97201245
1-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepane
CID 43361733
2-phenyl-5-piperazin-1-ylsulfonylpyrimidine
CID 126766963

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(3-phenylphenyl)sulfonyl-1,4-diazepane (CID 120999353) is 1-(3-phenylphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(3-phenylphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(3-phenylphenyl)sulfonyl-1,4-diazepane is O=S(=O)(c1cccc(-c2ccccc2)c1)N1CCCNCC1.
What is the InChIKey of 1-(3-phenylphenyl)sulfonyl-1,4-diazepane?
The InChIKey is BDMAHTZJOBVEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c20-22(21,19-12-5-10-18-11-13-19)17-9-4-8-16(14-17)15-6-2-1-3-7-15/h1-4,6-9,14,18H,5,10-13H2.
What are the key properties of 1-(3-phenylphenyl)sulfonyl-1,4-diazepane?
1-(3-phenylphenyl)sulfonyl-1,4-diazepane has a molecular weight of 316.43 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 120999353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).