4-[diazo-[4-(dimethylamino)phenyl]sulfonylmethyl]sulfonyl-N,N-dimethylaniline

C17H20N4O4S2 — CID 54363150

IUPAC4-[diazo-[4-(dimethylamino)phenyl]sulfonylmethyl]sulfonyl-N,N-dimethylaniline
SMILESCN(C)c1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C17H20N4O4S2/c1-20(2)13-5-9-15(10-6-13)26(22,23)17(19-18)27(24,25)16-11-7-14(8-12-16)21(3)4/h5-12H,1-4H3
InChIKeyUNXGUCWZDSUOHF-UHFFFAOYSA-N
MW408.51 g/mol
LogP1.65
Rot. Bonds4

About 4-[diazo-[4-(dimethylamino)phenyl]sulfonylmethyl]sulfonyl-N,N-dimethylaniline

4-[diazo-[4-(dimethylamino)phenyl]sulfonylmethyl]sulfonyl-N,N-dimethylaniline (PubChem CID 54363150) has the molecular formula C17H20N4O4S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 4-[diazo-[4-(dimethylamino)phenyl]sulfonylmethyl]sulfonyl-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[diazo-[4-(dimethylamino)phenyl]sulfonylmethyl]sulfonyl-N,N-dimethylaniline
PubChem CID54363150
Molecular FormulaC17H20N4O4S2
Molecular Weight408.51 g/mol
Exact Mass408.09
IUPAC Name4-[diazo-[4-(dimethylamino)phenyl]sulfonylmethyl]sulfonyl-N,N-dimethylaniline
SMILESCN(C)c1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C17H20N4O4S2/c1-20(2)13-5-9-15(10-6-13)26(22,23)17(19-18)27(24,25)16-11-7-14(8-12-16)21(3)4/h5-12H,1-4H3
InChIKeyUNXGUCWZDSUOHF-UHFFFAOYSA-N
XLogP1.65
TPSA111.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[diazo-[4-(dimethylamino)phenyl]sulfonylmethyl]sulfonyl-N,N-dimethylaniline?
The IUPAC name of 4-[diazo-[4-(dimethylamino)phenyl]sulfonylmethyl]sulfonyl-N,N-dimethylaniline (CID 54363150) is 4-[diazo-[4-(dimethylamino)phenyl]sulfonylmethyl]sulfonyl-N,N-dimethylaniline.
What is the SMILES notation for 4-[diazo-[4-(dimethylamino)phenyl]sulfonylmethyl]sulfonyl-N,N-dimethylaniline?
The canonical SMILES for 4-[diazo-[4-(dimethylamino)phenyl]sulfonylmethyl]sulfonyl-N,N-dimethylaniline is CN(C)c1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 4-[diazo-[4-(dimethylamino)phenyl]sulfonylmethyl]sulfonyl-N,N-dimethylaniline?
The InChIKey is UNXGUCWZDSUOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S2/c1-20(2)13-5-9-15(10-6-13)26(22,23)17(19-18)27(24,25)16-11-7-14(8-12-16)21(3)4/h5-12H,1-4H3.
What are the key properties of 4-[diazo-[4-(dimethylamino)phenyl]sulfonylmethyl]sulfonyl-N,N-dimethylaniline?
4-[diazo-[4-(dimethylamino)phenyl]sulfonylmethyl]sulfonyl-N,N-dimethylaniline has a molecular weight of 408.51 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[diazo-[4-(dimethylamino)phenyl]sulfonylmethyl]sulfonyl-N,N-dimethylaniline is sourced from PubChem (CID 54363150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).