4-amino-N,N-bis(2-nitrosoethyl)benzenesulfonamide

C10H14N4O4S — CID 88560919

IUPAC4-amino-N,N-bis(2-nitrosoethyl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)N(CCN=O)CCN=O)cc1
InChIInChI=1S/C10H14N4O4S/c11-9-1-3-10(4-2-9)19(17,18)14(7-5-12-15)8-6-13-16/h1-4H,5-8,11H2
InChIKeyLBBPMMWFUDIXMV-UHFFFAOYSA-N
MW286.31 g/mol
LogP0.79
Rot. Bonds8

About 4-amino-N,N-bis(2-nitrosoethyl)benzenesulfonamide

4-amino-N,N-bis(2-nitrosoethyl)benzenesulfonamide (PubChem CID 88560919) has the molecular formula C10H14N4O4S and a molecular weight of 286.31 g/mol. Its IUPAC name is 4-amino-N,N-bis(2-nitrosoethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N,N-bis(2-nitrosoethyl)benzenesulfonamide
PubChem CID88560919
Molecular FormulaC10H14N4O4S
Molecular Weight286.31 g/mol
Exact Mass286.07
IUPAC Name4-amino-N,N-bis(2-nitrosoethyl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)N(CCN=O)CCN=O)cc1
InChIInChI=1S/C10H14N4O4S/c11-9-1-3-10(4-2-9)19(17,18)14(7-5-12-15)8-6-13-16/h1-4H,5-8,11H2
InChIKeyLBBPMMWFUDIXMV-UHFFFAOYSA-N
XLogP0.79
TPSA122.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N,N-bis(2-nitrosoethyl)benzenesulfonamide?
The IUPAC name of 4-amino-N,N-bis(2-nitrosoethyl)benzenesulfonamide (CID 88560919) is 4-amino-N,N-bis(2-nitrosoethyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-N,N-bis(2-nitrosoethyl)benzenesulfonamide?
The canonical SMILES for 4-amino-N,N-bis(2-nitrosoethyl)benzenesulfonamide is Nc1ccc(S(=O)(=O)N(CCN=O)CCN=O)cc1.
What is the InChIKey of 4-amino-N,N-bis(2-nitrosoethyl)benzenesulfonamide?
The InChIKey is LBBPMMWFUDIXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4S/c11-9-1-3-10(4-2-9)19(17,18)14(7-5-12-15)8-6-13-16/h1-4H,5-8,11H2.
What are the key properties of 4-amino-N,N-bis(2-nitrosoethyl)benzenesulfonamide?
4-amino-N,N-bis(2-nitrosoethyl)benzenesulfonamide has a molecular weight of 286.31 g/mol, XLogP of 0.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N,N-bis(2-nitrosoethyl)benzenesulfonamide is sourced from PubChem (CID 88560919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).