1-cyclopropylsulfonyl-4-(2-phenylethyl)-1,4-diazepane

C16H24N2O2S — CID 154853744

IUPAC1-cyclopropylsulfonyl-4-(2-phenylethyl)-1,4-diazepane
SMILESO=S(=O)(C1CC1)N1CCCN(CCc2ccccc2)CC1
InChIInChI=1S/C16H24N2O2S/c19-21(20,16-7-8-16)18-11-4-10-17(13-14-18)12-9-15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2
InChIKeyBIPDIDCGKZTWHL-UHFFFAOYSA-N
MW308.45 g/mol
LogP1.73
Rot. Bonds5

About 1-cyclopropylsulfonyl-4-(2-phenylethyl)-1,4-diazepane

1-cyclopropylsulfonyl-4-(2-phenylethyl)-1,4-diazepane (PubChem CID 154853744) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-cyclopropylsulfonyl-4-(2-phenylethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-cyclopropylsulfonyl-4-(2-phenylethyl)-1,4-diazepane
PubChem CID154853744
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1-cyclopropylsulfonyl-4-(2-phenylethyl)-1,4-diazepane
SMILESO=S(=O)(C1CC1)N1CCCN(CCc2ccccc2)CC1
InChIInChI=1S/C16H24N2O2S/c19-21(20,16-7-8-16)18-11-4-10-17(13-14-18)12-9-15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2
InChIKeyBIPDIDCGKZTWHL-UHFFFAOYSA-N
XLogP1.73
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropylsulfonyl-4-[2-(triazol-2-yl)ethyl]-1,4-diazepane
CID 154883083
1-cyclopentylsulfonyl-4-[3-(4-fluorophenyl)propyl]piperazine
CID 110616620
1-cyclopentylsulfonyl-4-[2-(2-methoxyphenyl)ethyl]piperazine
CID 110411428
8-cyclopropylsulfonyl-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72880462
N-[2-[4-(2-phenylethyl)piperazin-1-yl]sulfonylethyl]cyclopentanecarboxamide;hydrochloride
CID 16881168
1-octadecylsulfonyl-4-(2-phenylethyl)piperazine
CID 68994874
hypochlorous acid;1-(2-phenylethyl)piperidin-4-amine
CID 159010718
(4aR,8aS)-1-methylsulfonyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 14781047
1-cyclopentylsulfonyl-4-[3-(2-methoxyphenyl)propyl]piperazine
CID 110356564
2-(4-cyclopropylsulfonylpiperazin-1-yl)ethanamine
CID 45496791
1-(2-chloroethyl)-4-(2-phenylethyl)piperazine
CID 10264250
4-phenyl-1-(2-phenylethyl)piperidine
CID 54327803

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylsulfonyl-4-(2-phenylethyl)-1,4-diazepane?
The IUPAC name of 1-cyclopropylsulfonyl-4-(2-phenylethyl)-1,4-diazepane (CID 154853744) is 1-cyclopropylsulfonyl-4-(2-phenylethyl)-1,4-diazepane.
What is the SMILES notation for 1-cyclopropylsulfonyl-4-(2-phenylethyl)-1,4-diazepane?
The canonical SMILES for 1-cyclopropylsulfonyl-4-(2-phenylethyl)-1,4-diazepane is O=S(=O)(C1CC1)N1CCCN(CCc2ccccc2)CC1.
What is the InChIKey of 1-cyclopropylsulfonyl-4-(2-phenylethyl)-1,4-diazepane?
The InChIKey is BIPDIDCGKZTWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c19-21(20,16-7-8-16)18-11-4-10-17(13-14-18)12-9-15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2.
What are the key properties of 1-cyclopropylsulfonyl-4-(2-phenylethyl)-1,4-diazepane?
1-cyclopropylsulfonyl-4-(2-phenylethyl)-1,4-diazepane has a molecular weight of 308.45 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylsulfonyl-4-(2-phenylethyl)-1,4-diazepane is sourced from PubChem (CID 154853744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).