N-(2-aminoethyl)-N-[2-[2-aminoethyl-(4-nitrophenyl)sulfonylamino]ethyl]-4-nitrobenzenesulfonamide

C18H24N6O8S2 — CID 154451677

IUPACN-(2-aminoethyl)-N-[2-[2-aminoethyl-(4-nitrophenyl)sulfonylamino]ethyl]-4-nitrobenzenesulfonamide
SMILESNCCN(CCN(CCN)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H24N6O8S2/c19-9-11-21(33(29,30)17-5-1-15(2-6-17)23(25)26)13-14-22(12-10-20)34(31,32)18-7-3-16(4-8-18)24(27)28/h1-8H,9-14,19-20H2
InChIKeySNIJZIXUVZYGFU-UHFFFAOYSA-N
MW516.56 g/mol
LogP0.10
Rot. Bonds13

About N-(2-aminoethyl)-N-[2-[2-aminoethyl-(4-nitrophenyl)sulfonylamino]ethyl]-4-nitrobenzenesulfonamide

N-(2-aminoethyl)-N-[2-[2-aminoethyl-(4-nitrophenyl)sulfonylamino]ethyl]-4-nitrobenzenesulfonamide (PubChem CID 154451677) has the molecular formula C18H24N6O8S2 and a molecular weight of 516.56 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-[2-[2-aminoethyl-(4-nitrophenyl)sulfonylamino]ethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-[2-[2-aminoethyl-(4-nitrophenyl)sulfonylamino]ethyl]-4-nitrobenzenesulfonamide
PubChem CID154451677
Molecular FormulaC18H24N6O8S2
Molecular Weight516.56 g/mol
Exact Mass516.11
IUPAC NameN-(2-aminoethyl)-N-[2-[2-aminoethyl-(4-nitrophenyl)sulfonylamino]ethyl]-4-nitrobenzenesulfonamide
SMILESNCCN(CCN(CCN)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H24N6O8S2/c19-9-11-21(33(29,30)17-5-1-15(2-6-17)23(25)26)13-14-22(12-10-20)34(31,32)18-7-3-16(4-8-18)24(27)28/h1-8H,9-14,19-20H2
InChIKeySNIJZIXUVZYGFU-UHFFFAOYSA-N
XLogP0.10
TPSA213.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

N-(2-aminoethyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 165493951
methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
CID 164875549
3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid
CID 175653547
N-(2-aminoethyl)-4-methyl-N-propylbenzenesulfonamide
CID 61348592
N'-(2-aminoethyl)-N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 14697636
N-(2-bromoethyl)-N-methyl-4-nitrobenzenesulfonamide
CID 106441866
N-bromo-N-methyl-4-nitrobenzenesulfonamide
CID 134996291
N-(2-aminoethyl)-N,4-dipropylbenzenesulfonamide
CID 61350112
N-[4-(ethylamino)-3-hydroxybutyl]-4-nitro-N-propylbenzenesulfonamide
CID 163402838
N-(2-aminoethyl)-2,6-dimethyl-4-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 120895640
N,N-bis[2-(benzimidazol-1-yl)ethyl]-4-nitrobenzenesulfonamide
CID 102220628
N-(2-aminoethyl)-3,4-dimethyl-N-propylbenzenesulfonamide
CID 55150398

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-[2-[2-aminoethyl-(4-nitrophenyl)sulfonylamino]ethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2-aminoethyl)-N-[2-[2-aminoethyl-(4-nitrophenyl)sulfonylamino]ethyl]-4-nitrobenzenesulfonamide (CID 154451677) is N-(2-aminoethyl)-N-[2-[2-aminoethyl-(4-nitrophenyl)sulfonylamino]ethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-N-[2-[2-aminoethyl-(4-nitrophenyl)sulfonylamino]ethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-aminoethyl)-N-[2-[2-aminoethyl-(4-nitrophenyl)sulfonylamino]ethyl]-4-nitrobenzenesulfonamide is NCCN(CCN(CCN)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-aminoethyl)-N-[2-[2-aminoethyl-(4-nitrophenyl)sulfonylamino]ethyl]-4-nitrobenzenesulfonamide?
The InChIKey is SNIJZIXUVZYGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O8S2/c19-9-11-21(33(29,30)17-5-1-15(2-6-17)23(25)26)13-14-22(12-10-20)34(31,32)18-7-3-16(4-8-18)24(27)28/h1-8H,9-14,19-20H2.
What are the key properties of N-(2-aminoethyl)-N-[2-[2-aminoethyl-(4-nitrophenyl)sulfonylamino]ethyl]-4-nitrobenzenesulfonamide?
N-(2-aminoethyl)-N-[2-[2-aminoethyl-(4-nitrophenyl)sulfonylamino]ethyl]-4-nitrobenzenesulfonamide has a molecular weight of 516.56 g/mol, XLogP of 0.10, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-[2-[2-aminoethyl-(4-nitrophenyl)sulfonylamino]ethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 154451677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).