3-methylsulfonyl-4-nitro-N-[(2-propan-2-yloxan-3-yl)methyl]aniline

C16H24N2O5S — CID 133412116

IUPAC3-methylsulfonyl-4-nitro-N-[(2-propan-2-yloxan-3-yl)methyl]aniline
SMILESCC(C)C1OCCCC1CNc1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1
InChIInChI=1S/C16H24N2O5S/c1-11(2)16-12(5-4-8-23-16)10-17-13-6-7-14(18(19)20)15(9-13)24(3,21)22/h6-7,9,11-12,16-17H,4-5,8,10H2,1-3H3
InChIKeyKHMDHVIUVPOYPI-UHFFFAOYSA-N
MW356.44 g/mol
LogP2.86
Rot. Bonds6

About 3-methylsulfonyl-4-nitro-N-[(2-propan-2-yloxan-3-yl)methyl]aniline

3-methylsulfonyl-4-nitro-N-[(2-propan-2-yloxan-3-yl)methyl]aniline (PubChem CID 133412116) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is 3-methylsulfonyl-4-nitro-N-[(2-propan-2-yloxan-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-methylsulfonyl-4-nitro-N-[(2-propan-2-yloxan-3-yl)methyl]aniline
PubChem CID133412116
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Name3-methylsulfonyl-4-nitro-N-[(2-propan-2-yloxan-3-yl)methyl]aniline
SMILESCC(C)C1OCCCC1CNc1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1
InChIInChI=1S/C16H24N2O5S/c1-11(2)16-12(5-4-8-23-16)10-17-13-6-7-14(18(19)20)15(9-13)24(3,21)22/h6-7,9,11-12,16-17H,4-5,8,10H2,1-3H3
InChIKeyKHMDHVIUVPOYPI-UHFFFAOYSA-N
XLogP2.86
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.86
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-tert-butyloxan-3-yl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133402070
[4-nitro-3-[(2-propan-2-yloxan-3-yl)methylamino]phenyl]methanol
CID 133438137
N-(3-methylsulfonyl-4-nitrophenyl)oxan-3-amine
CID 133401321
1-cyclohexyl-2-(3-methylsulfonyl-4-nitroanilino)ethanol
CID 133401207
N-[(2-methyloxolan-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133412299
4-nitro-N-(oxan-2-ylmethyl)-3-propan-2-yloxyaniline
CID 83006126
N-[(2-cyclobutyloxyphenyl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133402069
8-chloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 133435753
N-[(1-benzylpyrrolidin-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133401899
N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-3-methylsulfonyl-4-nitroaniline
CID 133405074
4-fluoro-3-nitro-N-(oxolan-2-ylmethyl)aniline
CID 113220624
N-cyclohexyl-3-(3-methylsulfonyl-4-nitroanilino)propanamide
CID 133400732

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-4-nitro-N-[(2-propan-2-yloxan-3-yl)methyl]aniline?
The IUPAC name of 3-methylsulfonyl-4-nitro-N-[(2-propan-2-yloxan-3-yl)methyl]aniline (CID 133412116) is 3-methylsulfonyl-4-nitro-N-[(2-propan-2-yloxan-3-yl)methyl]aniline.
What is the SMILES notation for 3-methylsulfonyl-4-nitro-N-[(2-propan-2-yloxan-3-yl)methyl]aniline?
The canonical SMILES for 3-methylsulfonyl-4-nitro-N-[(2-propan-2-yloxan-3-yl)methyl]aniline is CC(C)C1OCCCC1CNc1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1.
What is the InChIKey of 3-methylsulfonyl-4-nitro-N-[(2-propan-2-yloxan-3-yl)methyl]aniline?
The InChIKey is KHMDHVIUVPOYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-11(2)16-12(5-4-8-23-16)10-17-13-6-7-14(18(19)20)15(9-13)24(3,21)22/h6-7,9,11-12,16-17H,4-5,8,10H2,1-3H3.
What are the key properties of 3-methylsulfonyl-4-nitro-N-[(2-propan-2-yloxan-3-yl)methyl]aniline?
3-methylsulfonyl-4-nitro-N-[(2-propan-2-yloxan-3-yl)methyl]aniline has a molecular weight of 356.44 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-4-nitro-N-[(2-propan-2-yloxan-3-yl)methyl]aniline is sourced from PubChem (CID 133412116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).