3-bromo-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-nitroaniline

C18H21BrN2O6S — CID 142292007

IUPAC3-bromo-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-nitroaniline
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)Nc2cccc(Br)c2[N+](=O)[O-])ccc1OC
InChIInChI=1S/C18H21BrN2O6S/c1-4-27-17-10-12(8-9-16(17)26-2)15(11-28(3,24)25)20-14-7-5-6-13(19)18(14)21(22)23/h5-10,15,20H,4,11H2,1-3H3/t15-/m1/s1
InChIKeyYDBYPMSGQOODET-OAHLLOKOSA-N
MW473.35 g/mol
LogP3.96
Rot. Bonds9

About 3-bromo-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-nitroaniline

3-bromo-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-nitroaniline (PubChem CID 142292007) has the molecular formula C18H21BrN2O6S and a molecular weight of 473.35 g/mol. Its IUPAC name is 3-bromo-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-nitroaniline.

Molecular Properties

Compound Name3-bromo-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-nitroaniline
PubChem CID142292007
Molecular FormulaC18H21BrN2O6S
Molecular Weight473.35 g/mol
Exact Mass472.03
IUPAC Name3-bromo-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-nitroaniline
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)Nc2cccc(Br)c2[N+](=O)[O-])ccc1OC
InChIInChI=1S/C18H21BrN2O6S/c1-4-27-17-10-12(8-9-16(17)26-2)15(11-28(3,24)25)20-14-7-5-6-13(19)18(14)21(22)23/h5-10,15,20H,4,11H2,1-3H3/t15-/m1/s1
InChIKeyYDBYPMSGQOODET-OAHLLOKOSA-N
XLogP3.96
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-chloro-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine
CID 138734132
1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-(1-methylpyrazol-4-yl)benzene-1,2-diamine
CID 138735204
3-(3,6-dihydro-2H-pyran-4-yl)-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine
CID 139305756
2-ethoxy-1-methoxy-4-(2-methylsulfonyl-1-phenylethyl)benzene
CID 69484833
5-bromo-2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitropyridine
CID 157388775
[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium
CID 142314842
2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-1,3-thiazole
CID 162038961
2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine
CID 158840767
2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one
CID 154400068
(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine
CID 90049002
N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;sulfane
CID 167693415
5-cyclopropyl-2-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]pyridine-2,3-diamine
CID 138710090

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-nitroaniline?
The IUPAC name of 3-bromo-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-nitroaniline (CID 142292007) is 3-bromo-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-nitroaniline.
What is the SMILES notation for 3-bromo-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-nitroaniline?
The canonical SMILES for 3-bromo-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-nitroaniline is CCOc1cc([C@@H](CS(C)(=O)=O)Nc2cccc(Br)c2[N+](=O)[O-])ccc1OC.
What is the InChIKey of 3-bromo-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-nitroaniline?
The InChIKey is YDBYPMSGQOODET-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21BrN2O6S/c1-4-27-17-10-12(8-9-16(17)26-2)15(11-28(3,24)25)20-14-7-5-6-13(19)18(14)21(22)23/h5-10,15,20H,4,11H2,1-3H3/t15-/m1/s1.
What are the key properties of 3-bromo-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-nitroaniline?
3-bromo-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-nitroaniline has a molecular weight of 473.35 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-nitroaniline is sourced from PubChem (CID 142292007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).