1-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-propylurea

C11H16ClN3O3S — CID 116645883

IUPAC1-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-propylurea
SMILESCCCNC(=O)NS(=O)(=O)c1cc(N)c(C)c(Cl)c1
InChIInChI=1S/C11H16ClN3O3S/c1-3-4-14-11(16)15-19(17,18)8-5-9(12)7(2)10(13)6-8/h5-6H,3-4,13H2,1-2H3,(H2,14,15,16)
InChIKeyAGOHVVVYAWHIQL-UHFFFAOYSA-N
MW305.79 g/mol
LogP1.63
Rot. Bonds4

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

1-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-propylurea (PubChem CID 116645883) has the molecular formula C11H16ClN3O3S and a molecular weight of 305.79 g/mol. Its IUPAC name is 1-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-propylurea.

Molecular Properties

Compound Name1-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-propylurea
PubChem CID116645883
Molecular FormulaC11H16ClN3O3S
Molecular Weight305.79 g/mol
Exact Mass305.06
IUPAC Name1-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-propylurea
SMILESCCCNC(=O)NS(=O)(=O)c1cc(N)c(C)c(Cl)c1
InChIInChI=1S/C11H16ClN3O3S/c1-3-4-14-11(16)15-19(17,18)8-5-9(12)7(2)10(13)6-8/h5-6H,3-4,13H2,1-2H3,(H2,14,15,16)
InChIKeyAGOHVVVYAWHIQL-UHFFFAOYSA-N
XLogP1.63
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-amino-4-chloro-2-methylphenyl)sulfonyl-3-propylurea
CID 116645848
3-amino-5-chloro-4-methyl-N-pentylbenzenesulfonamide
CID 29030378
3-amino-5-chloro-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 43345878
1-(4-aminophenyl)sulfonyl-3-propylurea
CID 71447062
1-(5-amino-2-chloro-4-fluorophenyl)sulfonyl-3-propylurea
CID 116645815
3-amino-5-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylbenzenesulfonamide
CID 107843755
3-amino-5-chloro-N-(1,3-dihydroxypropan-2-yl)-4-methylbenzenesulfonamide
CID 65310566
1-(5-amino-2-chloro-4-methylphenyl)sulfonyl-3-butylurea
CID 116645763
3-amino-5-chloro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide
CID 106333250
2-[(3-amino-5-chloro-4-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43567655
1-[4-(2-aminoethyl)phenyl]sulfonyl-3-propylurea
CID 12795529
2-[(3-amino-5-chloro-4-methylphenyl)sulfonylamino]-N,N-dimethylpropanamide
CID 43577418

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-propylurea?
The IUPAC name of 1-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-propylurea (CID 116645883) is 1-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-propylurea.
What is the SMILES notation for 1-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-propylurea?
The canonical SMILES for 1-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-propylurea is CCCNC(=O)NS(=O)(=O)c1cc(N)c(C)c(Cl)c1.
What is the InChIKey of 1-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-propylurea?
The InChIKey is AGOHVVVYAWHIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O3S/c1-3-4-14-11(16)15-19(17,18)8-5-9(12)7(2)10(13)6-8/h5-6H,3-4,13H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-propylurea?
1-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-propylurea has a molecular weight of 305.79 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-propylurea is sourced from PubChem (CID 116645883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).