4-(3-amino-4-nitrophenyl)sulfonylmorpholine-2-carbonitrile

C11H12N4O5S — CID 82847459

IUPAC4-(3-amino-4-nitrophenyl)sulfonylmorpholine-2-carbonitrile
SMILESN#CC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])c(N)c2)CCO1
InChIInChI=1S/C11H12N4O5S/c12-6-8-7-14(3-4-20-8)21(18,19)9-1-2-11(15(16)17)10(13)5-9/h1-2,5,8H,3-4,7,13H2
InChIKeyIXFVVIXIXVVZPG-UHFFFAOYSA-N
MW312.31 g/mol
LogP0.09
Rot. Bonds3

About 4-(3-amino-4-nitrophenyl)sulfonylmorpholine-2-carbonitrile

4-(3-amino-4-nitrophenyl)sulfonylmorpholine-2-carbonitrile (PubChem CID 82847459) has the molecular formula C11H12N4O5S and a molecular weight of 312.31 g/mol. Its IUPAC name is 4-(3-amino-4-nitrophenyl)sulfonylmorpholine-2-carbonitrile.

Molecular Properties

Compound Name4-(3-amino-4-nitrophenyl)sulfonylmorpholine-2-carbonitrile
PubChem CID82847459
Molecular FormulaC11H12N4O5S
Molecular Weight312.31 g/mol
Exact Mass312.05
IUPAC Name4-(3-amino-4-nitrophenyl)sulfonylmorpholine-2-carbonitrile
SMILESN#CC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])c(N)c2)CCO1
InChIInChI=1S/C11H12N4O5S/c12-6-8-7-14(3-4-20-8)21(18,19)9-1-2-11(15(16)17)10(13)5-9/h1-2,5,8H,3-4,7,13H2
InChIKeyIXFVVIXIXVVZPG-UHFFFAOYSA-N
XLogP0.09
TPSA139.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-amino-4-hydroxyphenyl)sulfonylmorpholine-2-carbonitrile
CID 79674690
4-(2-methylmorpholin-4-yl)sulfonyl-2-nitroaniline
CID 43348538
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-nitroaniline
CID 82845652
4-(3-cyanophenyl)sulfonylmorpholine-2-carbonitrile
CID 78946042
4-(4-methoxyphenyl)sulfonylmorpholine-2-carbonitrile
CID 78946237
3-(2-cyanomorpholin-4-yl)sulfonylbenzoic acid
CID 79675140
5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 82854410
[4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanamine
CID 114398346
4-(2-amino-6-methylphenyl)sulfonylmorpholine-2-carbonitrile
CID 79675035
4-(2-chloropyrimidin-5-yl)sulfonylmorpholine-2-carbonitrile
CID 79674215
4-(2-hydrazinylpyrimidin-5-yl)sulfonylmorpholine-2-carbonitrile
CID 79680999
4-(2-amino-4-nitrophenyl)morpholine-2-carbonitrile
CID 79675221

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-nitrophenyl)sulfonylmorpholine-2-carbonitrile?
The IUPAC name of 4-(3-amino-4-nitrophenyl)sulfonylmorpholine-2-carbonitrile (CID 82847459) is 4-(3-amino-4-nitrophenyl)sulfonylmorpholine-2-carbonitrile.
What is the SMILES notation for 4-(3-amino-4-nitrophenyl)sulfonylmorpholine-2-carbonitrile?
The canonical SMILES for 4-(3-amino-4-nitrophenyl)sulfonylmorpholine-2-carbonitrile is N#CC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])c(N)c2)CCO1.
What is the InChIKey of 4-(3-amino-4-nitrophenyl)sulfonylmorpholine-2-carbonitrile?
The InChIKey is IXFVVIXIXVVZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O5S/c12-6-8-7-14(3-4-20-8)21(18,19)9-1-2-11(15(16)17)10(13)5-9/h1-2,5,8H,3-4,7,13H2.
What are the key properties of 4-(3-amino-4-nitrophenyl)sulfonylmorpholine-2-carbonitrile?
4-(3-amino-4-nitrophenyl)sulfonylmorpholine-2-carbonitrile has a molecular weight of 312.31 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-nitrophenyl)sulfonylmorpholine-2-carbonitrile is sourced from PubChem (CID 82847459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).