2-[(4-amino-3-nitrophenyl)sulfonylamino]ethylurea

C9H13N5O5S — CID 83115528

IUPAC2-[(4-amino-3-nitrophenyl)sulfonylamino]ethylurea
SMILESNC(=O)NCCNS(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C9H13N5O5S/c10-7-2-1-6(5-8(7)14(16)17)20(18,19)13-4-3-12-9(11)15/h1-2,5,13H,3-4,10H2,(H3,11,12,15)
InChIKeyKHTNJZDKDGODTQ-UHFFFAOYSA-N
MW303.30 g/mol
LogP-0.88
Rot. Bonds6

About 2-[(4-amino-3-nitrophenyl)sulfonylamino]ethylurea

2-[(4-amino-3-nitrophenyl)sulfonylamino]ethylurea (PubChem CID 83115528) has the molecular formula C9H13N5O5S and a molecular weight of 303.30 g/mol. Its IUPAC name is 2-[(4-amino-3-nitrophenyl)sulfonylamino]ethylurea.

Molecular Properties

Compound Name2-[(4-amino-3-nitrophenyl)sulfonylamino]ethylurea
PubChem CID83115528
Molecular FormulaC9H13N5O5S
Molecular Weight303.30 g/mol
Exact Mass303.06
IUPAC Name2-[(4-amino-3-nitrophenyl)sulfonylamino]ethylurea
SMILESNC(=O)NCCNS(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C9H13N5O5S/c10-7-2-1-6(5-8(7)14(16)17)20(18,19)13-4-3-12-9(11)15/h1-2,5,13H,3-4,10H2,(H3,11,12,15)
InChIKeyKHTNJZDKDGODTQ-UHFFFAOYSA-N
XLogP-0.88
TPSA170.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697
4-amino-N-(2-cyclopentylethyl)-3-nitrobenzenesulfonamide
CID 60920840
2-[(5-bromo-2-nitrophenyl)sulfonylamino]ethylurea
CID 83110096
2-[(5-amino-4-nitrothiophen-2-yl)sulfonylamino]ethylurea
CID 83114819
N-[2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]ethyl]acetamide
CID 43398029
2-[(3-aminophenyl)sulfonylamino]ethylurea
CID 83116064
4-amino-3-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
CID 106430175
1-ethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea
CID 4039653
N-[2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]ethyl]acetamide
CID 62147495
1,1-dimethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea
CID 118986455
4-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64531775
4-amino-3-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106896781

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-nitrophenyl)sulfonylamino]ethylurea?
The IUPAC name of 2-[(4-amino-3-nitrophenyl)sulfonylamino]ethylurea (CID 83115528) is 2-[(4-amino-3-nitrophenyl)sulfonylamino]ethylurea.
What is the SMILES notation for 2-[(4-amino-3-nitrophenyl)sulfonylamino]ethylurea?
The canonical SMILES for 2-[(4-amino-3-nitrophenyl)sulfonylamino]ethylurea is NC(=O)NCCNS(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-amino-3-nitrophenyl)sulfonylamino]ethylurea?
The InChIKey is KHTNJZDKDGODTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O5S/c10-7-2-1-6(5-8(7)14(16)17)20(18,19)13-4-3-12-9(11)15/h1-2,5,13H,3-4,10H2,(H3,11,12,15).
What are the key properties of 2-[(4-amino-3-nitrophenyl)sulfonylamino]ethylurea?
2-[(4-amino-3-nitrophenyl)sulfonylamino]ethylurea has a molecular weight of 303.30 g/mol, XLogP of -0.88, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3-nitrophenyl)sulfonylamino]ethylurea is sourced from PubChem (CID 83115528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).