1-ethyl-4-(2-phenylphenyl)sulfonyl-1,4-diazepane

C19H24N2O2S — CID 56541578

IUPAC1-ethyl-4-(2-phenylphenyl)sulfonyl-1,4-diazepane
SMILESCCN1CCCN(S(=O)(=O)c2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C19H24N2O2S/c1-2-20-13-8-14-21(16-15-20)24(22,23)19-12-7-6-11-18(19)17-9-4-3-5-10-17/h3-7,9-12H,2,8,13-16H2,1H3
InChIKeyIJZGDPZGCDRYCJ-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.07
Rot. Bonds4

About 1-ethyl-4-(2-phenylphenyl)sulfonyl-1,4-diazepane

1-ethyl-4-(2-phenylphenyl)sulfonyl-1,4-diazepane (PubChem CID 56541578) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-ethyl-4-(2-phenylphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-ethyl-4-(2-phenylphenyl)sulfonyl-1,4-diazepane
PubChem CID56541578
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name1-ethyl-4-(2-phenylphenyl)sulfonyl-1,4-diazepane
SMILESCCN1CCCN(S(=O)(=O)c2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C19H24N2O2S/c1-2-20-13-8-14-21(16-15-20)24(22,23)19-12-7-6-11-18(19)17-9-4-3-5-10-17/h3-7,9-12H,2,8,13-16H2,1H3
InChIKeyIJZGDPZGCDRYCJ-UHFFFAOYSA-N
XLogP3.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-phenylphenyl)sulfonylpyrrolidine
CID 51112991
1-(benzenesulfonyl)-4-(2-phenylphenyl)sulfonyl-1,4-diazepane
CID 166194214
1-ethyl-4-(4-phenylphenyl)sulfonylpiperazine
CID 110757634
4-(2-phenylphenyl)sulfonyl-1,4-thiazepane
CID 51116230
1-(2,5-dibromophenyl)sulfonyl-4-ethyl-1,4-diazepane
CID 56541645
2-(azepan-1-yl)-3-(4-ethylpiperazin-1-yl)sulfonylnaphthalene-1,4-dione
CID 23932334
1-(1-cyclopentyl-3-phenylpyrazol-4-yl)sulfonyl-4-ethylpiperazine
CID 42347063
2-(4-ethylpiperazin-1-yl)sulfonylbenzenecarbothioamide
CID 29278925
1-benzyl-4-(2-bromophenyl)sulfonyl-1,4-diazepane
CID 3819879
1-[1-(2-phenylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984251
3-(4-ethylpiperazin-1-yl)sulfonyl-1H-indole
CID 176872867
ethyl N-[1-(2-phenylphenyl)sulfonylpiperidin-3-yl]carbamate
CID 55915043

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(2-phenylphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-ethyl-4-(2-phenylphenyl)sulfonyl-1,4-diazepane (CID 56541578) is 1-ethyl-4-(2-phenylphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-ethyl-4-(2-phenylphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-ethyl-4-(2-phenylphenyl)sulfonyl-1,4-diazepane is CCN1CCCN(S(=O)(=O)c2ccccc2-c2ccccc2)CC1.
What is the InChIKey of 1-ethyl-4-(2-phenylphenyl)sulfonyl-1,4-diazepane?
The InChIKey is IJZGDPZGCDRYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-2-20-13-8-14-21(16-15-20)24(22,23)19-12-7-6-11-18(19)17-9-4-3-5-10-17/h3-7,9-12H,2,8,13-16H2,1H3.
What are the key properties of 1-ethyl-4-(2-phenylphenyl)sulfonyl-1,4-diazepane?
1-ethyl-4-(2-phenylphenyl)sulfonyl-1,4-diazepane has a molecular weight of 344.48 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(2-phenylphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 56541578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).