(2S)-1-(2-nitrophenyl)sulfonyl-2-thiophen-2-ylazepane

C16H18N2O4S2 — CID 92502849

IUPAC(2S)-1-(2-nitrophenyl)sulfonyl-2-thiophen-2-ylazepane
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCCC[C@H]1c1cccs1
InChIInChI=1S/C16H18N2O4S2/c19-18(20)14-8-3-4-10-16(14)24(21,22)17-11-5-1-2-7-13(17)15-9-6-12-23-15/h3-4,6,8-10,12-13H,1-2,5,7,11H2/t13-/m0/s1
InChIKeyCGLRQJQUTMJUJR-ZDUSSCGKSA-N
MW366.46 g/mol
LogP3.96
Rot. Bonds4

About (2S)-1-(2-nitrophenyl)sulfonyl-2-thiophen-2-ylazepane

(2S)-1-(2-nitrophenyl)sulfonyl-2-thiophen-2-ylazepane (PubChem CID 92502849) has the molecular formula C16H18N2O4S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is (2S)-1-(2-nitrophenyl)sulfonyl-2-thiophen-2-ylazepane.

Molecular Properties

Compound Name(2S)-1-(2-nitrophenyl)sulfonyl-2-thiophen-2-ylazepane
PubChem CID92502849
Molecular FormulaC16H18N2O4S2
Molecular Weight366.46 g/mol
Exact Mass366.07
IUPAC Name(2S)-1-(2-nitrophenyl)sulfonyl-2-thiophen-2-ylazepane
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCCC[C@H]1c1cccs1
InChIInChI=1S/C16H18N2O4S2/c19-18(20)14-8-3-4-10-16(14)24(21,22)17-11-5-1-2-7-13(17)15-9-6-12-23-15/h3-4,6,8-10,12-13H,1-2,5,7,11H2/t13-/m0/s1
InChIKeyCGLRQJQUTMJUJR-ZDUSSCGKSA-N
XLogP3.96
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(2-methylphenyl)sulfonyl-2-thiophen-2-ylazepane
CID 92502924
1-(benzenesulfonyl)-2-thiophen-2-ylazepane
CID 22586782
1-(4-nitrophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 43001355
(2R)-2-(4-methoxyphenyl)-1-(2-nitrophenyl)sulfonylazepane
CID 26545104
(2R)-2-(3-methylphenyl)-1-(2-nitrophenyl)sulfonylazepane
CID 95079015
(2S)-2-(5-methylfuran-2-yl)-1-(2-nitrophenyl)sulfonylpyrrolidine
CID 125130143
(2R)-2-(4-methylphenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine
CID 51856140
(2S)-1-benzylsulfonyl-2-thiophen-2-ylazepane
CID 92502875
(2S)-2-(1,3-dioxolan-2-yl)-1-(2-nitrophenyl)sulfonylpiperidine
CID 52847334
N-methyl-1-[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]methanamine
CID 63250411
3,5-dimethyl-4-[(2S)-2-thiophen-2-ylazepan-1-yl]sulfonyl-1,2-oxazole
CID 93076643
3-methyl-4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylaniline
CID 61125963

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-nitrophenyl)sulfonyl-2-thiophen-2-ylazepane?
The IUPAC name of (2S)-1-(2-nitrophenyl)sulfonyl-2-thiophen-2-ylazepane (CID 92502849) is (2S)-1-(2-nitrophenyl)sulfonyl-2-thiophen-2-ylazepane.
What is the SMILES notation for (2S)-1-(2-nitrophenyl)sulfonyl-2-thiophen-2-ylazepane?
The canonical SMILES for (2S)-1-(2-nitrophenyl)sulfonyl-2-thiophen-2-ylazepane is O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCCC[C@H]1c1cccs1.
What is the InChIKey of (2S)-1-(2-nitrophenyl)sulfonyl-2-thiophen-2-ylazepane?
The InChIKey is CGLRQJQUTMJUJR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18N2O4S2/c19-18(20)14-8-3-4-10-16(14)24(21,22)17-11-5-1-2-7-13(17)15-9-6-12-23-15/h3-4,6,8-10,12-13H,1-2,5,7,11H2/t13-/m0/s1.
What are the key properties of (2S)-1-(2-nitrophenyl)sulfonyl-2-thiophen-2-ylazepane?
(2S)-1-(2-nitrophenyl)sulfonyl-2-thiophen-2-ylazepane has a molecular weight of 366.46 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-nitrophenyl)sulfonyl-2-thiophen-2-ylazepane is sourced from PubChem (CID 92502849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).