2-[(4-aminophenyl)methylsulfonyl]-N-propylacetamide

C12H18N2O3S — CID 82178541

IUPAC2-[(4-aminophenyl)methylsulfonyl]-N-propylacetamide
SMILESCCCNC(=O)CS(=O)(=O)Cc1ccc(N)cc1
InChIInChI=1S/C12H18N2O3S/c1-2-7-14-12(15)9-18(16,17)8-10-3-5-11(13)6-4-10/h3-6H,2,7-9,13H2,1H3,(H,14,15)
InChIKeyUQPZCGUWDHSPED-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.71
Rot. Bonds6

About 2-[(4-aminophenyl)methylsulfonyl]-N-propylacetamide

2-[(4-aminophenyl)methylsulfonyl]-N-propylacetamide (PubChem CID 82178541) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methylsulfonyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[(4-aminophenyl)methylsulfonyl]-N-propylacetamide
PubChem CID82178541
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-[(4-aminophenyl)methylsulfonyl]-N-propylacetamide
SMILESCCCNC(=O)CS(=O)(=O)Cc1ccc(N)cc1
InChIInChI=1S/C12H18N2O3S/c1-2-7-14-12(15)9-18(16,17)8-10-3-5-11(13)6-4-10/h3-6H,2,7-9,13H2,1H3,(H,14,15)
InChIKeyUQPZCGUWDHSPED-UHFFFAOYSA-N
XLogP0.71
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.71
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-benzylsulfonyl-N-propylacetamide
CID 47155800
2-[(4-aminophenyl)methylsulfonyl]acetohydrazide
CID 82177500
2-[(4-aminophenyl)methylsulfonyl]-N-benzylacetamide
CID 94804309
2-[(4-aminophenyl)methylsulfonyl]-N-butan-2-ylacetamide
CID 82177625
2-[(4-aminophenyl)methylsulfonyl]acetic acid
CID 82177716
2-[(4-chlorophenyl)methylsulfonyl]-N-ethylacetamide
CID 17225149
1-(4-aminophenyl)-N-propylmethanesulfonamide
CID 28546657
butyl 2-[(4-aminophenyl)methylsulfonyl]acetate
CID 82177656
N-propyl-2-propylsulfonylacetamide
CID 86989509
N-(2-aminoethyl)-2-(4-aminophenyl)acetamide
CID 55032139
2-[(4-chlorophenyl)methylsulfonyl]-N-[3-(diethylamino)propyl]acetamide
CID 17225153
2-[(4-aminophenyl)methylsulfonyl]-N-cyclohexylacetamide
CID 94804331

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methylsulfonyl]-N-propylacetamide?
The IUPAC name of 2-[(4-aminophenyl)methylsulfonyl]-N-propylacetamide (CID 82178541) is 2-[(4-aminophenyl)methylsulfonyl]-N-propylacetamide.
What is the SMILES notation for 2-[(4-aminophenyl)methylsulfonyl]-N-propylacetamide?
The canonical SMILES for 2-[(4-aminophenyl)methylsulfonyl]-N-propylacetamide is CCCNC(=O)CS(=O)(=O)Cc1ccc(N)cc1.
What is the InChIKey of 2-[(4-aminophenyl)methylsulfonyl]-N-propylacetamide?
The InChIKey is UQPZCGUWDHSPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-2-7-14-12(15)9-18(16,17)8-10-3-5-11(13)6-4-10/h3-6H,2,7-9,13H2,1H3,(H,14,15).
What are the key properties of 2-[(4-aminophenyl)methylsulfonyl]-N-propylacetamide?
2-[(4-aminophenyl)methylsulfonyl]-N-propylacetamide has a molecular weight of 270.35 g/mol, XLogP of 0.71, 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-propylacetamide is sourced from PubChem (CID 82178541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).