(1R)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-phenylethanol

C18H29N3O3S — CID 31690686

IUPAC(1R)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-phenylethanol
SMILESO=S(=O)(N1CCCCCC1)N1CCN(C[C@H](O)c2ccccc2)CC1
InChIInChI=1S/C18H29N3O3S/c22-18(17-8-4-3-5-9-17)16-19-12-14-21(15-13-19)25(23,24)20-10-6-1-2-7-11-20/h3-5,8-9,18,22H,1-2,6-7,10-16H2/t18-/m0/s1
InChIKeyGFTMTBYVKDWSNV-SFHVURJKSA-N
MW367.52 g/mol
LogP1.46
Rot. Bonds5

About (1R)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-phenylethanol

(1R)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-phenylethanol (PubChem CID 31690686) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is (1R)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-phenylethanol.

Molecular Properties

Compound Name(1R)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-phenylethanol
PubChem CID31690686
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Name(1R)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-phenylethanol
SMILESO=S(=O)(N1CCCCCC1)N1CCN(C[C@H](O)c2ccccc2)CC1
InChIInChI=1S/C18H29N3O3S/c22-18(17-8-4-3-5-9-17)16-19-12-14-21(15-13-19)25(23,24)20-10-6-1-2-7-11-20/h3-5,8-9,18,22H,1-2,6-7,10-16H2/t18-/m0/s1
InChIKeyGFTMTBYVKDWSNV-SFHVURJKSA-N
XLogP1.46
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 9248163
1-(2,5-dimethylphenyl)-2-(4-piperidin-1-ylsulfonylpiperazin-1-yl)ethanol
CID 46968099
(1R)-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 9248165
(1R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 2451043
(1R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 9248169
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-phenylacetic acid
CID 146128266
(1S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 9248105
2-[4-(3-aminopropyl)piperazin-1-yl]-1-phenylethanol
CID 112513599
(1S)-2-(4-benzylpiperazin-1-yl)-1-phenylethanol;dihydrochloride
CID 69054522
(1R)-2-[4-(2-chlorophenyl)piperazin-1-yl]-1-phenylethanol
CID 2101809
1-phenyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanol
CID 67042484
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-methylbutane-1,2-dione
CID 124744287

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-phenylethanol?
The IUPAC name of (1R)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-phenylethanol (CID 31690686) is (1R)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-phenylethanol.
What is the SMILES notation for (1R)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-phenylethanol?
The canonical SMILES for (1R)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-phenylethanol is O=S(=O)(N1CCCCCC1)N1CCN(C[C@H](O)c2ccccc2)CC1.
What is the InChIKey of (1R)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-phenylethanol?
The InChIKey is GFTMTBYVKDWSNV-SFHVURJKSA-N. The full InChI is InChI=1S/C18H29N3O3S/c22-18(17-8-4-3-5-9-17)16-19-12-14-21(15-13-19)25(23,24)20-10-6-1-2-7-11-20/h3-5,8-9,18,22H,1-2,6-7,10-16H2/t18-/m0/s1.
What are the key properties of (1R)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-phenylethanol?
(1R)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-phenylethanol has a molecular weight of 367.52 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-phenylethanol is sourced from PubChem (CID 31690686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).