N-[(2-tert-butyloxan-3-yl)methyl]-3-methylsulfonyl-4-nitroaniline

C17H26N2O5S — CID 133402070

IUPACN-[(2-tert-butyloxan-3-yl)methyl]-3-methylsulfonyl-4-nitroaniline
SMILESCC(C)(C)C1OCCCC1CNc1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1
InChIInChI=1S/C17H26N2O5S/c1-17(2,3)16-12(6-5-9-24-16)11-18-13-7-8-14(19(20)21)15(10-13)25(4,22)23/h7-8,10,12,16,18H,5-6,9,11H2,1-4H3
InChIKeyZGDZYXKZICOWDO-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.25
Rot. Bonds5

About N-[(2-tert-butyloxan-3-yl)methyl]-3-methylsulfonyl-4-nitroaniline

N-[(2-tert-butyloxan-3-yl)methyl]-3-methylsulfonyl-4-nitroaniline (PubChem CID 133402070) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is N-[(2-tert-butyloxan-3-yl)methyl]-3-methylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(2-tert-butyloxan-3-yl)methyl]-3-methylsulfonyl-4-nitroaniline
PubChem CID133402070
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC NameN-[(2-tert-butyloxan-3-yl)methyl]-3-methylsulfonyl-4-nitroaniline
SMILESCC(C)(C)C1OCCCC1CNc1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1
InChIInChI=1S/C17H26N2O5S/c1-17(2,3)16-12(6-5-9-24-16)11-18-13-7-8-14(19(20)21)15(10-13)25(4,22)23/h7-8,10,12,16,18H,5-6,9,11H2,1-4H3
InChIKeyZGDZYXKZICOWDO-UHFFFAOYSA-N
XLogP3.25
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.25
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

3-methylsulfonyl-4-nitro-N-[(2-propan-2-yloxan-3-yl)methyl]aniline
CID 133412116
[3-[(2-tert-butyloxan-3-yl)methylamino]-4-nitrophenyl]methanol
CID 133437876
N-(3-methylsulfonyl-4-nitrophenyl)oxan-3-amine
CID 133401321
[4-[(2-tert-butyloxan-3-yl)methylamino]-2-methyl-3,5-dinitrophenyl]methanol
CID 133308930
N-[(2-tert-butyloxan-3-yl)methyl]-5-nitropyridin-2-amine
CID 133308946
N-[(2-methyloxolan-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133412299
1-cyclohexyl-2-(3-methylsulfonyl-4-nitroanilino)ethanol
CID 133401207
N-[(1-benzylpyrrolidin-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133401899
4-fluoro-3-nitro-N-(oxolan-2-ylmethyl)aniline
CID 113220624
N-cyclohexyl-3-(3-methylsulfonyl-4-nitroanilino)propanamide
CID 133400732
N-[(2-tert-butyloxan-3-yl)methyl]-3-methyl-5-nitropyridin-2-amine
CID 133308990
N-[(2-cyclobutyloxyphenyl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133402069

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyloxan-3-yl)methyl]-3-methylsulfonyl-4-nitroaniline?
The IUPAC name of N-[(2-tert-butyloxan-3-yl)methyl]-3-methylsulfonyl-4-nitroaniline (CID 133402070) is N-[(2-tert-butyloxan-3-yl)methyl]-3-methylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-[(2-tert-butyloxan-3-yl)methyl]-3-methylsulfonyl-4-nitroaniline?
The canonical SMILES for N-[(2-tert-butyloxan-3-yl)methyl]-3-methylsulfonyl-4-nitroaniline is CC(C)(C)C1OCCCC1CNc1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1.
What is the InChIKey of N-[(2-tert-butyloxan-3-yl)methyl]-3-methylsulfonyl-4-nitroaniline?
The InChIKey is ZGDZYXKZICOWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-17(2,3)16-12(6-5-9-24-16)11-18-13-7-8-14(19(20)21)15(10-13)25(4,22)23/h7-8,10,12,16,18H,5-6,9,11H2,1-4H3.
What are the key properties of N-[(2-tert-butyloxan-3-yl)methyl]-3-methylsulfonyl-4-nitroaniline?
N-[(2-tert-butyloxan-3-yl)methyl]-3-methylsulfonyl-4-nitroaniline has a molecular weight of 370.47 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyloxan-3-yl)methyl]-3-methylsulfonyl-4-nitroaniline is sourced from PubChem (CID 133402070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).