4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-nitroaniline

C12H17N3O5S — CID 62147726

IUPAC4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-nitroaniline
SMILESCC1(C)CN(S(=O)(=O)c2ccc(N)cc2[N+](=O)[O-])CCO1
InChIInChI=1S/C12H17N3O5S/c1-12(2)8-14(5-6-20-12)21(18,19)11-4-3-9(13)7-10(11)15(16)17/h3-4,7H,5-6,8,13H2,1-2H3
InChIKeyWLVNLHIUOUWWCP-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.98
Rot. Bonds3

About 4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-nitroaniline

4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-nitroaniline (PubChem CID 62147726) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-nitroaniline.

Molecular Properties

Compound Name4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-nitroaniline
PubChem CID62147726
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-nitroaniline
SMILESCC1(C)CN(S(=O)(=O)c2ccc(N)cc2[N+](=O)[O-])CCO1
InChIInChI=1S/C12H17N3O5S/c1-12(2)8-14(5-6-20-12)21(18,19)11-4-3-9(13)7-10(11)15(16)17/h3-4,7H,5-6,8,13H2,1-2H3
InChIKeyWLVNLHIUOUWWCP-UHFFFAOYSA-N
XLogP0.98
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.98
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-amino-2-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 102931001
3-(2,2-dimethylmorpholin-4-yl)sulfonyl-4-ethoxyaniline
CID 43663015
4-(4-ethylpiperazin-1-yl)sulfonyl-3-nitroaniline
CID 62149272
4-(4-ethylpiperidin-1-yl)sulfonyl-3-nitroaniline
CID 62152076
[4-(4-amino-2-nitrophenyl)sulfonylmorpholin-2-yl]methanol
CID 81213005
2-(2,2-dimethylmorpholin-4-yl)sulfonyl-5-methoxyaniline
CID 43592433
3-nitro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 66369933
3-(2,2-dimethylmorpholin-4-yl)sulfonyl-4-fluoro-5-methylaniline
CID 80645839
4-(3-methoxypyrrolidin-1-yl)sulfonyl-3-nitroaniline
CID 103538293
4-(2-methylpiperidin-1-yl)sulfonyl-3-nitroaniline
CID 62148619
4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-fluorobenzoic acid
CID 79177245
4-[(2,2-dimethylmorpholin-4-yl)sulfonylmethyl]aniline
CID 43592435

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-nitroaniline?
The IUPAC name of 4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-nitroaniline (CID 62147726) is 4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-nitroaniline.
What is the SMILES notation for 4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-nitroaniline?
The canonical SMILES for 4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-nitroaniline is CC1(C)CN(S(=O)(=O)c2ccc(N)cc2[N+](=O)[O-])CCO1.
What is the InChIKey of 4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-nitroaniline?
The InChIKey is WLVNLHIUOUWWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-12(2)8-14(5-6-20-12)21(18,19)11-4-3-9(13)7-10(11)15(16)17/h3-4,7H,5-6,8,13H2,1-2H3.
What are the key properties of 4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-nitroaniline?
4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-nitroaniline has a molecular weight of 315.35 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-nitroaniline is sourced from PubChem (CID 62147726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).