N-[2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide

C16H19N5O8S2 — CID 87657934

IUPACN-[2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide
SMILESNCCN(CCNS(=O)(=O)c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O8S2/c17-9-11-19(31(28,29)16-8-4-2-6-14(16)21(24)25)12-10-18-30(26,27)15-7-3-1-5-13(15)20(22)23/h1-8,18H,9-12,17H2
InChIKeyOKEIDLUDNZDMAX-UHFFFAOYSA-N
MW473.49 g/mol
LogP0.43
Rot. Bonds11

About N-[2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide

N-[2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide (PubChem CID 87657934) has the molecular formula C16H19N5O8S2 and a molecular weight of 473.49 g/mol. Its IUPAC name is N-[2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide
PubChem CID87657934
Molecular FormulaC16H19N5O8S2
Molecular Weight473.49 g/mol
Exact Mass473.07
IUPAC NameN-[2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide
SMILESNCCN(CCNS(=O)(=O)c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O8S2/c17-9-11-19(31(28,29)16-8-4-2-6-14(16)21(24)25)12-10-18-30(26,27)15-7-3-1-5-13(15)20(22)23/h1-8,18H,9-12,17H2
InChIKeyOKEIDLUDNZDMAX-UHFFFAOYSA-N
XLogP0.43
TPSA195.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-N-[3-[(2-nitrophenyl)sulfonyl-[2-[(2-nitrophenyl)sulfonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 11104964
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid
CID 178134973
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930
3-amino-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]propanamide;hydrochloride
CID 119329222
N-[2-(ethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 119973415
2-nitro-N-[2-[6-[2-[(2-nitrophenyl)sulfonylamino]ethyl]-2-pyridinyl]ethyl]benzenesulfonamide
CID 22506600
2-nitro-N-(2-phenoxyethyl)benzenesulfonamide
CID 2302768
N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119960164
N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 3322272
N-[2-(4-bromocyclohexyl)ethyl]-2-nitrobenzenesulfonamide
CID 171743231
N-[2-[methyl(1,2-oxazol-5-ylmethyl)amino]ethyl]-2-nitrobenzenesulfonamide
CID 167784679

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide (CID 87657934) is N-[2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide is NCCN(CCNS(=O)(=O)c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is OKEIDLUDNZDMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O8S2/c17-9-11-19(31(28,29)16-8-4-2-6-14(16)21(24)25)12-10-18-30(26,27)15-7-3-1-5-13(15)20(22)23/h1-8,18H,9-12,17H2.
What are the key properties of N-[2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide?
N-[2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 473.49 g/mol, XLogP of 0.43, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 87657934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).