(2R)-2-(3-methylphenyl)-1-(2-nitrophenyl)sulfonylazepane

C19H22N2O4S — CID 95079015

IUPAC(2R)-2-(3-methylphenyl)-1-(2-nitrophenyl)sulfonylazepane
SMILESCc1cccc([C@H]2CCCCCN2S(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O4S/c1-15-8-7-9-16(14-15)17-10-3-2-6-13-20(17)26(24,25)19-12-5-4-11-18(19)21(22)23/h4-5,7-9,11-12,14,17H,2-3,6,10,13H2,1H3/t17-/m1/s1
InChIKeyDIGZGYRPWPKEEW-QGZVFWFLSA-N
MW374.46 g/mol
LogP4.21
Rot. Bonds4

About (2R)-2-(3-methylphenyl)-1-(2-nitrophenyl)sulfonylazepane

(2R)-2-(3-methylphenyl)-1-(2-nitrophenyl)sulfonylazepane (PubChem CID 95079015) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is (2R)-2-(3-methylphenyl)-1-(2-nitrophenyl)sulfonylazepane.

Molecular Properties

Compound Name(2R)-2-(3-methylphenyl)-1-(2-nitrophenyl)sulfonylazepane
PubChem CID95079015
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name(2R)-2-(3-methylphenyl)-1-(2-nitrophenyl)sulfonylazepane
SMILESCc1cccc([C@H]2CCCCCN2S(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O4S/c1-15-8-7-9-16(14-15)17-10-3-2-6-13-20(17)26(24,25)19-12-5-4-11-18(19)21(22)23/h4-5,7-9,11-12,14,17H,2-3,6,10,13H2,1H3/t17-/m1/s1
InChIKeyDIGZGYRPWPKEEW-QGZVFWFLSA-N
XLogP4.21
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2-(4-methylphenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine
CID 51856140
(2R)-2-(4-methoxyphenyl)-1-(2-nitrophenyl)sulfonylazepane
CID 26545104
(2S)-1-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 95078859
1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 53096117
(2S)-2-(5-methylfuran-2-yl)-1-(2-nitrophenyl)sulfonylpyrrolidine
CID 125130143
2-(3-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane
CID 53096220
(2S)-1-(2-nitrophenyl)sulfonyl-2-thiophen-2-ylazepane
CID 92502849
(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 95079122
(2R)-1-(2,5-difluorophenyl)sulfonyl-2-(3-methylphenyl)pyrrolidine
CID 51855807
(2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine
CID 51694768
(2S)-2-(3-methylphenyl)-1-propylsulfonylazepane
CID 95078889
(2S)-1-(2-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
CID 95079257

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-methylphenyl)-1-(2-nitrophenyl)sulfonylazepane?
The IUPAC name of (2R)-2-(3-methylphenyl)-1-(2-nitrophenyl)sulfonylazepane (CID 95079015) is (2R)-2-(3-methylphenyl)-1-(2-nitrophenyl)sulfonylazepane.
What is the SMILES notation for (2R)-2-(3-methylphenyl)-1-(2-nitrophenyl)sulfonylazepane?
The canonical SMILES for (2R)-2-(3-methylphenyl)-1-(2-nitrophenyl)sulfonylazepane is Cc1cccc([C@H]2CCCCCN2S(=O)(=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of (2R)-2-(3-methylphenyl)-1-(2-nitrophenyl)sulfonylazepane?
The InChIKey is DIGZGYRPWPKEEW-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-15-8-7-9-16(14-15)17-10-3-2-6-13-20(17)26(24,25)19-12-5-4-11-18(19)21(22)23/h4-5,7-9,11-12,14,17H,2-3,6,10,13H2,1H3/t17-/m1/s1.
What are the key properties of (2R)-2-(3-methylphenyl)-1-(2-nitrophenyl)sulfonylazepane?
(2R)-2-(3-methylphenyl)-1-(2-nitrophenyl)sulfonylazepane has a molecular weight of 374.46 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-methylphenyl)-1-(2-nitrophenyl)sulfonylazepane is sourced from PubChem (CID 95079015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).