4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-nitroaniline

C12H17N3O5S — CID 64599394

IUPAC4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-nitroaniline
SMILESCOCC1CCN(S(=O)(=O)c2ccc(N)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H17N3O5S/c1-20-8-9-4-5-14(7-9)21(18,19)10-2-3-11(13)12(6-10)15(16)17/h2-3,6,9H,4-5,7-8,13H2,1H3
InChIKeyZXZHEGLSOPBNIU-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.83
Rot. Bonds5

About 4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-nitroaniline

4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-nitroaniline (PubChem CID 64599394) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-nitroaniline.

Molecular Properties

Compound Name4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-nitroaniline
PubChem CID64599394
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-nitroaniline
SMILESCOCC1CCN(S(=O)(=O)c2ccc(N)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H17N3O5S/c1-20-8-9-4-5-14(7-9)21(18,19)10-2-3-11(13)12(6-10)15(16)17/h2-3,6,9H,4-5,7-8,13H2,1H3
InChIKeyZXZHEGLSOPBNIU-UHFFFAOYSA-N
XLogP0.83
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-methoxypyrrolidin-1-yl)sulfonyl-2-nitroaniline
CID 103535330
2-[1-(4-amino-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114798336
2-methoxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline
CID 81438557
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline
CID 64570002
4-(2-methylmorpholin-4-yl)sulfonyl-2-nitroaniline
CID 43348538
4-[[4-(methoxymethyl)piperidin-1-yl]methyl]-2-nitroaniline
CID 63971044
[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 62061632
5-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-3-nitrothiophen-2-amine
CID 106588730
5-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3-nitrothiophen-2-amine
CID 80730719
(3R)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-amine
CID 115301727
5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid
CID 64571266
[1-(4-amino-3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623937

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-nitroaniline?
The IUPAC name of 4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-nitroaniline (CID 64599394) is 4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-nitroaniline.
What is the SMILES notation for 4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-nitroaniline?
The canonical SMILES for 4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-nitroaniline is COCC1CCN(S(=O)(=O)c2ccc(N)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-nitroaniline?
The InChIKey is ZXZHEGLSOPBNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-20-8-9-4-5-14(7-9)21(18,19)10-2-3-11(13)12(6-10)15(16)17/h2-3,6,9H,4-5,7-8,13H2,1H3.
What are the key properties of 4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-nitroaniline?
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-nitroaniline has a molecular weight of 315.35 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-nitroaniline is sourced from PubChem (CID 64599394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).