3-[2-[(3-amino-5-chloro-2-methylphenyl)sulfonylamino]ethyl]-1,1-dimethylurea

C12H19ClN4O3S — CID 114380073

IUPAC3-[2-[(3-amino-5-chloro-2-methylphenyl)sulfonylamino]ethyl]-1,1-dimethylurea
SMILESCc1c(N)cc(Cl)cc1S(=O)(=O)NCCNC(=O)N(C)C
InChIInChI=1S/C12H19ClN4O3S/c1-8-10(14)6-9(13)7-11(8)21(19,20)16-5-4-15-12(18)17(2)3/h6-7,16H,4-5,14H2,1-3H3,(H,15,18)
InChIKeyWXLXIMHCAQTOPH-UHFFFAOYSA-N
MW334.83 g/mol
LogP0.78
Rot. Bonds5

About 3-[2-[(3-amino-5-chloro-2-methylphenyl)sulfonylamino]ethyl]-1,1-dimethylurea

3-[2-[(3-amino-5-chloro-2-methylphenyl)sulfonylamino]ethyl]-1,1-dimethylurea (PubChem CID 114380073) has the molecular formula C12H19ClN4O3S and a molecular weight of 334.83 g/mol. Its IUPAC name is 3-[2-[(3-amino-5-chloro-2-methylphenyl)sulfonylamino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(3-amino-5-chloro-2-methylphenyl)sulfonylamino]ethyl]-1,1-dimethylurea
PubChem CID114380073
Molecular FormulaC12H19ClN4O3S
Molecular Weight334.83 g/mol
Exact Mass334.09
IUPAC Name3-[2-[(3-amino-5-chloro-2-methylphenyl)sulfonylamino]ethyl]-1,1-dimethylurea
SMILESCc1c(N)cc(Cl)cc1S(=O)(=O)NCCNC(=O)N(C)C
InChIInChI=1S/C12H19ClN4O3S/c1-8-10(14)6-9(13)7-11(8)21(19,20)16-5-4-15-12(18)17(2)3/h6-7,16H,4-5,14H2,1-3H3,(H,15,18)
InChIKeyWXLXIMHCAQTOPH-UHFFFAOYSA-N
XLogP0.78
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 50.78
H-Bond Donors ≤ 53
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-[2-[(3-amino-2,5-dimethylphenyl)sulfonylamino]ethyl]-1,1-dimethylurea
CID 83108138
3-[2-[(2-amino-5-chlorophenyl)sulfonylamino]ethyl]-1,1-dimethylurea
CID 83108543
3-[2-[(5-amino-4-chloro-2-methylphenyl)sulfonylamino]ethyl]-1,1-dimethylurea
CID 83108751
3-amino-5-chloro-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide
CID 114380295
3-[2-[(2-amino-4-methylphenyl)sulfonylamino]ethyl]-1,1-dimethylurea
CID 83109055
3-amino-5-chloro-N-(6-hydroxyhexyl)-2-methylbenzenesulfonamide
CID 107843473
3-amino-5-chloro-N-[2-(dimethylamino)-2-methylpropyl]-2-methylbenzenesulfonamide
CID 114379407
N-[2-[(3-amino-2-bromo-5-chlorophenyl)sulfonylamino]ethyl]acetamide
CID 62957416
3-amino-5-chloro-N-[2-(ethylsulfamoyl)ethyl]-2-methylbenzenesulfonamide
CID 106333439
3-amino-5-chloro-N-(2-cyclobutylethyl)-2-methylbenzenesulfonamide
CID 114380201
3-[2-[(5-amino-2-bromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea
CID 83108301
3-amino-5-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide
CID 106208427

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-amino-5-chloro-2-methylphenyl)sulfonylamino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(3-amino-5-chloro-2-methylphenyl)sulfonylamino]ethyl]-1,1-dimethylurea (CID 114380073) is 3-[2-[(3-amino-5-chloro-2-methylphenyl)sulfonylamino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(3-amino-5-chloro-2-methylphenyl)sulfonylamino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(3-amino-5-chloro-2-methylphenyl)sulfonylamino]ethyl]-1,1-dimethylurea is Cc1c(N)cc(Cl)cc1S(=O)(=O)NCCNC(=O)N(C)C.
What is the InChIKey of 3-[2-[(3-amino-5-chloro-2-methylphenyl)sulfonylamino]ethyl]-1,1-dimethylurea?
The InChIKey is WXLXIMHCAQTOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O3S/c1-8-10(14)6-9(13)7-11(8)21(19,20)16-5-4-15-12(18)17(2)3/h6-7,16H,4-5,14H2,1-3H3,(H,15,18).
What are the key properties of 3-[2-[(3-amino-5-chloro-2-methylphenyl)sulfonylamino]ethyl]-1,1-dimethylurea?
3-[2-[(3-amino-5-chloro-2-methylphenyl)sulfonylamino]ethyl]-1,1-dimethylurea has a molecular weight of 334.83 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-amino-5-chloro-2-methylphenyl)sulfonylamino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 114380073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).