2-[(4-aminophenyl)methylsulfonyl]-N-butan-2-ylacetamide

C13H20N2O3S — CID 82177625

IUPAC2-[(4-aminophenyl)methylsulfonyl]-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)CS(=O)(=O)Cc1ccc(N)cc1
InChIInChI=1S/C13H20N2O3S/c1-3-10(2)15-13(16)9-19(17,18)8-11-4-6-12(14)7-5-11/h4-7,10H,3,8-9,14H2,1-2H3,(H,15,16)
InChIKeyIKCPVWMAFYJYHU-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.10
Rot. Bonds6

About 2-[(4-aminophenyl)methylsulfonyl]-N-butan-2-ylacetamide

2-[(4-aminophenyl)methylsulfonyl]-N-butan-2-ylacetamide (PubChem CID 82177625) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methylsulfonyl]-N-butan-2-ylacetamide.

Molecular Properties

Compound Name2-[(4-aminophenyl)methylsulfonyl]-N-butan-2-ylacetamide
PubChem CID82177625
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-[(4-aminophenyl)methylsulfonyl]-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)CS(=O)(=O)Cc1ccc(N)cc1
InChIInChI=1S/C13H20N2O3S/c1-3-10(2)15-13(16)9-19(17,18)8-11-4-6-12(14)7-5-11/h4-7,10H,3,8-9,14H2,1-2H3,(H,15,16)
InChIKeyIKCPVWMAFYJYHU-UHFFFAOYSA-N
XLogP1.10
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(4-aminophenyl)methylsulfonyl]acetohydrazide
CID 82177500
2-[(4-aminophenyl)methylsulfonyl]-N-propylacetamide
CID 82178541
N-[(2R)-5-methylhexan-2-yl]-2-[(4-methylphenyl)methylsulfonyl]acetamide
CID 51725375
N-butan-2-yl-2-[(3-cyanophenyl)methylsulfonyl]acetamide
CID 82177626
N-[(2S)-butan-2-yl]-2-(thiophen-2-ylmethylsulfonyl)acetamide
CID 39033410
2-(5-amino-2-methylphenyl)sulfonyl-N-butan-2-ylacetamide
CID 81191298
2-[(4-aminophenyl)methylsulfonyl]acetic acid
CID 82177716
3-[[2-(4-aminophenyl)acetyl]amino]-N-butan-2-ylpropanamide;hydrochloride
CID 119737569
2-[(4-aminophenyl)methylsulfonyl]-N-benzylacetamide
CID 94804309
2-(4-amino-N-propylanilino)-N-butan-2-ylacetamide
CID 63231608
4-amino-N-butan-2-ylbenzamide
CID 3503917
2-[(4-aminophenyl)methylsulfonyl]-N-cyclohexylacetamide
CID 94804331

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methylsulfonyl]-N-butan-2-ylacetamide?
The IUPAC name of 2-[(4-aminophenyl)methylsulfonyl]-N-butan-2-ylacetamide (CID 82177625) is 2-[(4-aminophenyl)methylsulfonyl]-N-butan-2-ylacetamide.
What is the SMILES notation for 2-[(4-aminophenyl)methylsulfonyl]-N-butan-2-ylacetamide?
The canonical SMILES for 2-[(4-aminophenyl)methylsulfonyl]-N-butan-2-ylacetamide is CCC(C)NC(=O)CS(=O)(=O)Cc1ccc(N)cc1.
What is the InChIKey of 2-[(4-aminophenyl)methylsulfonyl]-N-butan-2-ylacetamide?
The InChIKey is IKCPVWMAFYJYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-3-10(2)15-13(16)9-19(17,18)8-11-4-6-12(14)7-5-11/h4-7,10H,3,8-9,14H2,1-2H3,(H,15,16).
What are the key properties of 2-[(4-aminophenyl)methylsulfonyl]-N-butan-2-ylacetamide?
2-[(4-aminophenyl)methylsulfonyl]-N-butan-2-ylacetamide has a molecular weight of 284.38 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methylsulfonyl]-N-butan-2-ylacetamide is sourced from PubChem (CID 82177625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).