1-(4-amino-2-cyanophenyl)sulfonyl-3-tert-butylurea

C12H16N4O3S — CID 116646560

IUPAC1-(4-amino-2-cyanophenyl)sulfonyl-3-tert-butylurea
SMILESCC(C)(C)NC(=O)NS(=O)(=O)c1ccc(N)cc1C#N
InChIInChI=1S/C12H16N4O3S/c1-12(2,3)15-11(17)16-20(18,19)10-5-4-9(14)6-8(10)7-13/h4-6H,14H2,1-3H3,(H2,15,16,17)
InChIKeySADIHJPGSVWBBL-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.93
Rot. Bonds2

About 1-(4-amino-2-cyanophenyl)sulfonyl-3-tert-butylurea

1-(4-amino-2-cyanophenyl)sulfonyl-3-tert-butylurea (PubChem CID 116646560) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 1-(4-amino-2-cyanophenyl)sulfonyl-3-tert-butylurea.

Molecular Properties

Compound Name1-(4-amino-2-cyanophenyl)sulfonyl-3-tert-butylurea
PubChem CID116646560
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name1-(4-amino-2-cyanophenyl)sulfonyl-3-tert-butylurea
SMILESCC(C)(C)NC(=O)NS(=O)(=O)c1ccc(N)cc1C#N
InChIInChI=1S/C12H16N4O3S/c1-12(2,3)15-11(17)16-20(18,19)10-5-4-9(14)6-8(10)7-13/h4-6H,14H2,1-3H3,(H2,15,16,17)
InChIKeySADIHJPGSVWBBL-UHFFFAOYSA-N
XLogP0.93
TPSA125.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-amino-2-cyanophenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106274839
4-amino-2-cyano-N-ethylbenzenesulfonamide
CID 43255698
4-amino-2-cyano-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
CID 106165292
4-amino-2-cyano-N-(2-methylphenyl)benzenesulfonamide
CID 43256224
1-(2-amino-4-bromophenyl)sulfonyl-3-tert-butylurea
CID 116646495
4-amino-2-cyano-N-[(2R)-2-hydroxypropyl]benzenesulfonamide
CID 93081252
4-amino-2-cyano-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide
CID 43256371
4-amino-2-cyano-N-pentan-3-ylbenzenesulfonamide
CID 43255682
4-amino-N-butan-2-yl-2-cyanobenzenesulfonamide
CID 43255660
4-amino-2-cyano-N,N-dimethylbenzenesulfonamide
CID 43256213
3-[(4-amino-2-cyanophenyl)sulfonylamino]-2-hydroxypropanamide
CID 106164933
4-amino-2-cyano-N-(4-hydroxybutan-2-yl)benzenesulfonamide
CID 83176394

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-cyanophenyl)sulfonyl-3-tert-butylurea?
The IUPAC name of 1-(4-amino-2-cyanophenyl)sulfonyl-3-tert-butylurea (CID 116646560) is 1-(4-amino-2-cyanophenyl)sulfonyl-3-tert-butylurea.
What is the SMILES notation for 1-(4-amino-2-cyanophenyl)sulfonyl-3-tert-butylurea?
The canonical SMILES for 1-(4-amino-2-cyanophenyl)sulfonyl-3-tert-butylurea is CC(C)(C)NC(=O)NS(=O)(=O)c1ccc(N)cc1C#N.
What is the InChIKey of 1-(4-amino-2-cyanophenyl)sulfonyl-3-tert-butylurea?
The InChIKey is SADIHJPGSVWBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-12(2,3)15-11(17)16-20(18,19)10-5-4-9(14)6-8(10)7-13/h4-6H,14H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-(4-amino-2-cyanophenyl)sulfonyl-3-tert-butylurea?
1-(4-amino-2-cyanophenyl)sulfonyl-3-tert-butylurea has a molecular weight of 296.35 g/mol, XLogP of 0.93, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-cyanophenyl)sulfonyl-3-tert-butylurea is sourced from PubChem (CID 116646560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).