N-[(2-cyclobutyloxyphenyl)methyl]-3-methylsulfonyl-4-nitroaniline

C18H20N2O5S — CID 133402069

IUPACN-[(2-cyclobutyloxyphenyl)methyl]-3-methylsulfonyl-4-nitroaniline
SMILESCS(=O)(=O)c1cc(NCc2ccccc2OC2CCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O5S/c1-26(23,24)18-11-14(9-10-16(18)20(21)22)19-12-13-5-2-3-8-17(13)25-15-6-4-7-15/h2-3,5,8-11,15,19H,4,6-7,12H2,1H3
InChIKeyKOOKJMDYDGQDDX-UHFFFAOYSA-N
MW376.43 g/mol
LogP3.54
Rot. Bonds7

About N-[(2-cyclobutyloxyphenyl)methyl]-3-methylsulfonyl-4-nitroaniline

N-[(2-cyclobutyloxyphenyl)methyl]-3-methylsulfonyl-4-nitroaniline (PubChem CID 133402069) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is N-[(2-cyclobutyloxyphenyl)methyl]-3-methylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(2-cyclobutyloxyphenyl)methyl]-3-methylsulfonyl-4-nitroaniline
PubChem CID133402069
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC NameN-[(2-cyclobutyloxyphenyl)methyl]-3-methylsulfonyl-4-nitroaniline
SMILESCS(=O)(=O)c1cc(NCc2ccccc2OC2CCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O5S/c1-26(23,24)18-11-14(9-10-16(18)20(21)22)19-12-13-5-2-3-8-17(13)25-15-6-4-7-15/h2-3,5,8-11,15,19H,4,6-7,12H2,1H3
InChIKeyKOOKJMDYDGQDDX-UHFFFAOYSA-N
XLogP3.54
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(2-cyclopentyloxyphenyl)methyl]-3,4-dimethylaniline
CID 39405460
N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-3-methylsulfonyl-4-nitroaniline
CID 133405074
N-[(2-cyclopentyloxyphenyl)methyl]aniline
CID 39366714
2-N-[(2-cyclobutyloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 133308770
3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 133405077
N-[2-(2-fluorophenoxy)propyl]-3-methylsulfonyl-4-nitroaniline
CID 133402533
1-cyclohexyl-2-(3-methylsulfonyl-4-nitroanilino)ethanol
CID 133401207
N-(2-ethylsulfanylcyclopentyl)-3-methylsulfonyl-4-nitroaniline
CID 133402836
N-[(1-benzylpyrrolidin-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133401899
3-methylsulfonyl-4-nitro-N-[(2-propan-2-yloxan-3-yl)methyl]aniline
CID 133412116
4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitroaniline
CID 43425474
N-cyclohexyl-3-(3-methylsulfonyl-4-nitroanilino)propanamide
CID 133400732

Frequently Asked Questions

What is the IUPAC name of N-[(2-cyclobutyloxyphenyl)methyl]-3-methylsulfonyl-4-nitroaniline?
The IUPAC name of N-[(2-cyclobutyloxyphenyl)methyl]-3-methylsulfonyl-4-nitroaniline (CID 133402069) is N-[(2-cyclobutyloxyphenyl)methyl]-3-methylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-[(2-cyclobutyloxyphenyl)methyl]-3-methylsulfonyl-4-nitroaniline?
The canonical SMILES for N-[(2-cyclobutyloxyphenyl)methyl]-3-methylsulfonyl-4-nitroaniline is CS(=O)(=O)c1cc(NCc2ccccc2OC2CCC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-cyclobutyloxyphenyl)methyl]-3-methylsulfonyl-4-nitroaniline?
The InChIKey is KOOKJMDYDGQDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-26(23,24)18-11-14(9-10-16(18)20(21)22)19-12-13-5-2-3-8-17(13)25-15-6-4-7-15/h2-3,5,8-11,15,19H,4,6-7,12H2,1H3.
What are the key properties of N-[(2-cyclobutyloxyphenyl)methyl]-3-methylsulfonyl-4-nitroaniline?
N-[(2-cyclobutyloxyphenyl)methyl]-3-methylsulfonyl-4-nitroaniline has a molecular weight of 376.43 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyclobutyloxyphenyl)methyl]-3-methylsulfonyl-4-nitroaniline is sourced from PubChem (CID 133402069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).