1-ethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea

C12H18N4O5S — CID 4039653

IUPAC1-ethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea
SMILESCCNC(=O)NCCNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N4O5S/c1-3-13-12(17)14-6-7-15-22(20,21)10-5-4-9(2)11(8-10)16(18)19/h4-5,8,15H,3,6-7H2,1-2H3,(H2,13,14,17)
InChIKeyIXZRTRHBTLTWQK-UHFFFAOYSA-N
MW330.37 g/mol
LogP0.50
Rot. Bonds7

About 1-ethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea

1-ethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea (PubChem CID 4039653) has the molecular formula C12H18N4O5S and a molecular weight of 330.37 g/mol. Its IUPAC name is 1-ethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea
PubChem CID4039653
Molecular FormulaC12H18N4O5S
Molecular Weight330.37 g/mol
Exact Mass330.10
IUPAC Name1-ethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea
SMILESCCNC(=O)NCCNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N4O5S/c1-3-13-12(17)14-6-7-15-22(20,21)10-5-4-9(2)11(8-10)16(18)19/h4-5,8,15H,3,6-7H2,1-2H3,(H2,13,14,17)
InChIKeyIXZRTRHBTLTWQK-UHFFFAOYSA-N
XLogP0.50
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1,1-dimethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea
CID 118986455
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 17052312
N-(3,3-dimethyl-2-oxobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64994000
N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64910826
N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 5189780
N-[2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]ethyl]acetamide
CID 43398029
4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616455
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117
2-[(4-amino-3-nitrophenyl)sulfonylamino]ethylurea
CID 83115528
N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-3-nitrobenzenesulfonamide
CID 115363046
N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 63731169

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea?
The IUPAC name of 1-ethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea (CID 4039653) is 1-ethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea.
What is the SMILES notation for 1-ethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea?
The canonical SMILES for 1-ethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea is CCNC(=O)NCCNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-ethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea?
The InChIKey is IXZRTRHBTLTWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O5S/c1-3-13-12(17)14-6-7-15-22(20,21)10-5-4-9(2)11(8-10)16(18)19/h4-5,8,15H,3,6-7H2,1-2H3,(H2,13,14,17).
What are the key properties of 1-ethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea?
1-ethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea has a molecular weight of 330.37 g/mol, XLogP of 0.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea is sourced from PubChem (CID 4039653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).