1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane

C19H22N2O4S — CID 133286645

IUPAC1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane
SMILESCS(=O)(=O)c1ccc(N2CCCC(c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O4S/c1-26(24,25)17-9-10-18(19(14-17)21(22)23)20-12-5-8-16(11-13-20)15-6-3-2-4-7-15/h2-4,6-7,9-10,14,16H,5,8,11-13H2,1H3
InChIKeyDUQKNLBLCDAMOD-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.77
Rot. Bonds4

About 1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane

1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane (PubChem CID 133286645) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane.

Molecular Properties

Compound Name1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane
PubChem CID133286645
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane
SMILESCS(=O)(=O)c1ccc(N2CCCC(c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O4S/c1-26(24,25)17-9-10-18(19(14-17)21(22)23)20-12-5-8-16(11-13-20)15-6-3-2-4-7-15/h2-4,6-7,9-10,14,16H,5,8,11-13H2,1H3
InChIKeyDUQKNLBLCDAMOD-UHFFFAOYSA-N
XLogP3.77
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.77
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

4-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]phenol
CID 36730015
4-(3-methoxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
CID 133279380
3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-indole
CID 134045206
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621
N-benzyl-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
CID 27818193
(2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 26598161
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 51542129
1-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]ethanol
CID 133397852
1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one
CID 43386168
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
4-(2-chlorophenoxy)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
CID 133390911

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane?
The IUPAC name of 1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane (CID 133286645) is 1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane.
What is the SMILES notation for 1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane?
The canonical SMILES for 1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane is CS(=O)(=O)c1ccc(N2CCCC(c3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane?
The InChIKey is DUQKNLBLCDAMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-26(24,25)17-9-10-18(19(14-17)21(22)23)20-12-5-8-16(11-13-20)15-6-3-2-4-7-15/h2-4,6-7,9-10,14,16H,5,8,11-13H2,1H3.
What are the key properties of 1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane?
1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane has a molecular weight of 374.46 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane is sourced from PubChem (CID 133286645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).