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

C13H18N2O5S — CID 133412299

IUPACN-[(2-methyloxolan-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline
SMILESCC1(CNc2ccc([N+](=O)[O-])c(S(C)(=O)=O)c2)CCCO1
InChIInChI=1S/C13H18N2O5S/c1-13(6-3-7-20-13)9-14-10-4-5-11(15(16)17)12(8-10)21(2,18)19/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyRYVZMKAHCQTQAK-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.98
Rot. Bonds5

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

N-[(2-methyloxolan-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline (PubChem CID 133412299) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is N-[(2-methyloxolan-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(2-methyloxolan-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline
PubChem CID133412299
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC NameN-[(2-methyloxolan-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline
SMILESCC1(CNc2ccc([N+](=O)[O-])c(S(C)(=O)=O)c2)CCCO1
InChIInChI=1S/C13H18N2O5S/c1-13(6-3-7-20-13)9-14-10-4-5-11(15(16)17)12(8-10)21(2,18)19/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyRYVZMKAHCQTQAK-UHFFFAOYSA-N
XLogP1.98
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.98
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-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-methylsulfonyl-4-nitroaniline
CID 133402303
4,5-dimethoxy-N-[(2-methyloxolan-2-yl)methyl]-2-nitroaniline
CID 83005717
N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-3-methylsulfonyl-4-nitroaniline
CID 133401643
3-ethoxy-N-[(2-methyloxolan-2-yl)methyl]-5-nitroaniline
CID 80724999
1-cyclohexyl-2-(3-methylsulfonyl-4-nitroanilino)ethanol
CID 133401207
N-[(2-tert-butyloxan-3-yl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133402070
3-methylsulfonyl-4-nitro-N-[(2-propan-2-yloxan-3-yl)methyl]aniline
CID 133412116
3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 133405077
N-(3-methylsulfonyl-4-nitrophenyl)oxan-3-amine
CID 133401321
N-cyclohexyl-3-(3-methylsulfonyl-4-nitroanilino)propanamide
CID 133400732
N-(2-ethoxyethyl)-3-methylsulfonyl-4-nitroaniline
CID 133400503
N-[(2-methyloxolan-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749454

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyloxolan-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline?
The IUPAC name of N-[(2-methyloxolan-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline (CID 133412299) is N-[(2-methyloxolan-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-[(2-methyloxolan-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline?
The canonical SMILES for N-[(2-methyloxolan-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline is CC1(CNc2ccc([N+](=O)[O-])c(S(C)(=O)=O)c2)CCCO1.
What is the InChIKey of N-[(2-methyloxolan-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline?
The InChIKey is RYVZMKAHCQTQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-13(6-3-7-20-13)9-14-10-4-5-11(15(16)17)12(8-10)21(2,18)19/h4-5,8,14H,3,6-7,9H2,1-2H3.
What are the key properties of N-[(2-methyloxolan-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline?
N-[(2-methyloxolan-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline has a molecular weight of 314.36 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyloxolan-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline is sourced from PubChem (CID 133412299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).