1-(5-amino-2-chloro-4-methylphenyl)sulfonyl-3-butylurea

C12H18ClN3O3S — CID 116645763

IUPAC1-(5-amino-2-chloro-4-methylphenyl)sulfonyl-3-butylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1cc(N)c(C)cc1Cl
InChIInChI=1S/C12H18ClN3O3S/c1-3-4-5-15-12(17)16-20(18,19)11-7-10(14)8(2)6-9(11)13/h6-7H,3-5,14H2,1-2H3,(H2,15,16,17)
InChIKeyNPNGMJLHIDXZDZ-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.02
Rot. Bonds5

About 1-(5-amino-2-chloro-4-methylphenyl)sulfonyl-3-butylurea

1-(5-amino-2-chloro-4-methylphenyl)sulfonyl-3-butylurea (PubChem CID 116645763) has the molecular formula C12H18ClN3O3S and a molecular weight of 319.81 g/mol. Its IUPAC name is 1-(5-amino-2-chloro-4-methylphenyl)sulfonyl-3-butylurea.

Molecular Properties

Compound Name1-(5-amino-2-chloro-4-methylphenyl)sulfonyl-3-butylurea
PubChem CID116645763
Molecular FormulaC12H18ClN3O3S
Molecular Weight319.81 g/mol
Exact Mass319.08
IUPAC Name1-(5-amino-2-chloro-4-methylphenyl)sulfonyl-3-butylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1cc(N)c(C)cc1Cl
InChIInChI=1S/C12H18ClN3O3S/c1-3-4-5-15-12(17)16-20(18,19)11-7-10(14)8(2)6-9(11)13/h6-7H,3-5,14H2,1-2H3,(H2,15,16,17)
InChIKeyNPNGMJLHIDXZDZ-UHFFFAOYSA-N
XLogP2.02
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 52.02
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

1-(5-amino-4-chloro-2-methylphenyl)sulfonyl-3-propylurea
CID 116645848
1-(5-amino-2-chloro-4-fluorophenyl)sulfonyl-3-propylurea
CID 116645815
1-(5-amino-2-bromophenyl)sulfonyl-3-butylurea
CID 116645811
1-(4-amino-3-bromophenyl)sulfonyl-3-butylurea
CID 116645809
5-amino-2-chloro-4-methyl-N-octan-4-ylbenzenesulfonamide
CID 106022168
1-(2-amino-4,6-dibromophenyl)sulfonyl-3-butylurea
CID 116645739
1-(5-amino-4-bromo-2-methylphenyl)sulfonyl-3-ethylurea
CID 114626310
1-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-propylurea
CID 116645883
5-amino-2-chloro-N-(5-hydroxy-2,2-dimethylpentyl)-4-methylbenzenesulfonamide
CID 106140140
4-amino-N-butyl-2,5-dichlorobenzenesulfonamide
CID 70634654
5-amino-2-chloro-N-[(2R)-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 107213312
5-amino-2-chloro-4-methyl-N-(5-methylhexyl)benzenesulfonamide
CID 115324554

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-chloro-4-methylphenyl)sulfonyl-3-butylurea?
The IUPAC name of 1-(5-amino-2-chloro-4-methylphenyl)sulfonyl-3-butylurea (CID 116645763) is 1-(5-amino-2-chloro-4-methylphenyl)sulfonyl-3-butylurea.
What is the SMILES notation for 1-(5-amino-2-chloro-4-methylphenyl)sulfonyl-3-butylurea?
The canonical SMILES for 1-(5-amino-2-chloro-4-methylphenyl)sulfonyl-3-butylurea is CCCCNC(=O)NS(=O)(=O)c1cc(N)c(C)cc1Cl.
What is the InChIKey of 1-(5-amino-2-chloro-4-methylphenyl)sulfonyl-3-butylurea?
The InChIKey is NPNGMJLHIDXZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3S/c1-3-4-5-15-12(17)16-20(18,19)11-7-10(14)8(2)6-9(11)13/h6-7H,3-5,14H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-(5-amino-2-chloro-4-methylphenyl)sulfonyl-3-butylurea?
1-(5-amino-2-chloro-4-methylphenyl)sulfonyl-3-butylurea has a molecular weight of 319.81 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-chloro-4-methylphenyl)sulfonyl-3-butylurea is sourced from PubChem (CID 116645763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).