(2S)-1-benzylsulfonyl-2-thiophen-2-ylazepane

C17H21NO2S2 — CID 92502875

IUPAC(2S)-1-benzylsulfonyl-2-thiophen-2-ylazepane
SMILESO=S(=O)(Cc1ccccc1)N1CCCCC[C@H]1c1cccs1
InChIInChI=1S/C17H21NO2S2/c19-22(20,14-15-8-3-1-4-9-15)18-12-6-2-5-10-16(18)17-11-7-13-21-17/h1,3-4,7-9,11,13,16H,2,5-6,10,12,14H2/t16-/m0/s1
InChIKeyDZKBZGQPDBZWRN-INIZCTEOSA-N
MW335.49 g/mol
LogP4.20
Rot. Bonds4

About (2S)-1-benzylsulfonyl-2-thiophen-2-ylazepane

(2S)-1-benzylsulfonyl-2-thiophen-2-ylazepane (PubChem CID 92502875) has the molecular formula C17H21NO2S2 and a molecular weight of 335.49 g/mol. Its IUPAC name is (2S)-1-benzylsulfonyl-2-thiophen-2-ylazepane.

Molecular Properties

Compound Name(2S)-1-benzylsulfonyl-2-thiophen-2-ylazepane
PubChem CID92502875
Molecular FormulaC17H21NO2S2
Molecular Weight335.49 g/mol
Exact Mass335.10
IUPAC Name(2S)-1-benzylsulfonyl-2-thiophen-2-ylazepane
SMILESO=S(=O)(Cc1ccccc1)N1CCCCC[C@H]1c1cccs1
InChIInChI=1S/C17H21NO2S2/c19-22(20,14-15-8-3-1-4-9-15)18-12-6-2-5-10-16(18)17-11-7-13-21-17/h1,3-4,7-9,11,13,16H,2,5-6,10,12,14H2/t16-/m0/s1
InChIKeyDZKBZGQPDBZWRN-INIZCTEOSA-N
XLogP4.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(benzenesulfonyl)-2-thiophen-2-ylazepane
CID 22586782
2-[(2S)-1-benzylsulfonylpiperidin-2-yl]-1,3-thiazole
CID 99817986
2-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylacetic acid
CID 60953541
(2R)-1-benzylsulfonyl-2-(2-chlorophenyl)azepane
CID 95079061
1-benzylsulfonylazepan-2-amine
CID 64560148
(2R)-1-(2-methylphenyl)sulfonyl-2-thiophen-2-ylazepane
CID 92502924
1-(4-chlorobutylsulfonyl)-2-thiophen-2-ylpyrrolidine
CID 116815219
(2S)-1-(2-nitrophenyl)sulfonyl-2-thiophen-2-ylazepane
CID 92502849
(2R)-N-benzyl-2-thiophen-2-ylazepane-1-carboxamide
CID 92503180
1-(1-benzylsulfonylazepan-2-yl)propan-2-ol
CID 79540960
1-(1-benzylsulfonylazepan-2-yl)propan-2-one
CID 79541444
methyl 4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylbutanoate
CID 61460575

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzylsulfonyl-2-thiophen-2-ylazepane?
The IUPAC name of (2S)-1-benzylsulfonyl-2-thiophen-2-ylazepane (CID 92502875) is (2S)-1-benzylsulfonyl-2-thiophen-2-ylazepane.
What is the SMILES notation for (2S)-1-benzylsulfonyl-2-thiophen-2-ylazepane?
The canonical SMILES for (2S)-1-benzylsulfonyl-2-thiophen-2-ylazepane is O=S(=O)(Cc1ccccc1)N1CCCCC[C@H]1c1cccs1.
What is the InChIKey of (2S)-1-benzylsulfonyl-2-thiophen-2-ylazepane?
The InChIKey is DZKBZGQPDBZWRN-INIZCTEOSA-N. The full InChI is InChI=1S/C17H21NO2S2/c19-22(20,14-15-8-3-1-4-9-15)18-12-6-2-5-10-16(18)17-11-7-13-21-17/h1,3-4,7-9,11,13,16H,2,5-6,10,12,14H2/t16-/m0/s1.
What are the key properties of (2S)-1-benzylsulfonyl-2-thiophen-2-ylazepane?
(2S)-1-benzylsulfonyl-2-thiophen-2-ylazepane has a molecular weight of 335.49 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzylsulfonyl-2-thiophen-2-ylazepane is sourced from PubChem (CID 92502875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).