2-[(3-amino-2,5,6-trimethylphenyl)sulfonylamino]ethylurea

C12H20N4O3S — CID 106505300

IUPAC2-[(3-amino-2,5,6-trimethylphenyl)sulfonylamino]ethylurea
SMILESCc1cc(N)c(C)c(S(=O)(=O)NCCNC(N)=O)c1C
InChIInChI=1S/C12H20N4O3S/c1-7-6-10(13)9(3)11(8(7)2)20(18,19)16-5-4-15-12(14)17/h6,16H,4-5,13H2,1-3H3,(H3,14,15,17)
InChIKeyYJXKGHAMUSEUDT-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.14
Rot. Bonds5

About 2-[(3-amino-2,5,6-trimethylphenyl)sulfonylamino]ethylurea

2-[(3-amino-2,5,6-trimethylphenyl)sulfonylamino]ethylurea (PubChem CID 106505300) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[(3-amino-2,5,6-trimethylphenyl)sulfonylamino]ethylurea.

Molecular Properties

Compound Name2-[(3-amino-2,5,6-trimethylphenyl)sulfonylamino]ethylurea
PubChem CID106505300
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name2-[(3-amino-2,5,6-trimethylphenyl)sulfonylamino]ethylurea
SMILESCc1cc(N)c(C)c(S(=O)(=O)NCCNC(N)=O)c1C
InChIInChI=1S/C12H20N4O3S/c1-7-6-10(13)9(3)11(8(7)2)20(18,19)16-5-4-15-12(14)17/h6,16H,4-5,13H2,1-3H3,(H3,14,15,17)
InChIKeyYJXKGHAMUSEUDT-UHFFFAOYSA-N
XLogP0.14
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2,5,6-trimethyl-N-pentylbenzenesulfonamide
CID 106503609
3-amino-N-(3-methoxypropyl)-2,5,6-trimethylbenzenesulfonamide
CID 106503739
2,3,5,6-tetramethyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 62659681
3-amino-2,5,6-trimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 106504797
3-amino-N-(1,3-dihydroxypropan-2-yl)-2,5,6-trimethylbenzenesulfonamide
CID 106505014
3-amino-2,5,6-trimethyl-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide
CID 107411106
3-amino-2,5,6-trimethyl-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide
CID 106504713
3-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2,5,6-trimethylbenzenesulfonamide
CID 106505256
tert-butyl N-[2-[(3-amino-2,6-dimethylphenyl)sulfonylamino]ethyl]carbamate
CID 104932785
2-[(2-methylphenyl)sulfonylamino]ethylurea
CID 83118355
4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid
CID 2437240
3-amino-N-(cyclohex-3-en-1-ylmethyl)-2,5,6-trimethylbenzenesulfonamide
CID 106504730

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2,5,6-trimethylphenyl)sulfonylamino]ethylurea?
The IUPAC name of 2-[(3-amino-2,5,6-trimethylphenyl)sulfonylamino]ethylurea (CID 106505300) is 2-[(3-amino-2,5,6-trimethylphenyl)sulfonylamino]ethylurea.
What is the SMILES notation for 2-[(3-amino-2,5,6-trimethylphenyl)sulfonylamino]ethylurea?
The canonical SMILES for 2-[(3-amino-2,5,6-trimethylphenyl)sulfonylamino]ethylurea is Cc1cc(N)c(C)c(S(=O)(=O)NCCNC(N)=O)c1C.
What is the InChIKey of 2-[(3-amino-2,5,6-trimethylphenyl)sulfonylamino]ethylurea?
The InChIKey is YJXKGHAMUSEUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-7-6-10(13)9(3)11(8(7)2)20(18,19)16-5-4-15-12(14)17/h6,16H,4-5,13H2,1-3H3,(H3,14,15,17).
What are the key properties of 2-[(3-amino-2,5,6-trimethylphenyl)sulfonylamino]ethylurea?
2-[(3-amino-2,5,6-trimethylphenyl)sulfonylamino]ethylurea has a molecular weight of 300.38 g/mol, XLogP of 0.14, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2,5,6-trimethylphenyl)sulfonylamino]ethylurea is sourced from PubChem (CID 106505300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).