N-butyl-2-[(3-chlorophenyl)methylsulfonyl]acetamide

C13H18ClNO3S — CID 47155845

IUPACN-butyl-2-[(3-chlorophenyl)methylsulfonyl]acetamide
SMILESCCCCNC(=O)CS(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO3S/c1-2-3-7-15-13(16)10-19(17,18)9-11-5-4-6-12(14)8-11/h4-6,8H,2-3,7,9-10H2,1H3,(H,15,16)
InChIKeyYZAHTEDFHNSFSI-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.17
Rot. Bonds7

About N-butyl-2-[(3-chlorophenyl)methylsulfonyl]acetamide

N-butyl-2-[(3-chlorophenyl)methylsulfonyl]acetamide (PubChem CID 47155845) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is N-butyl-2-[(3-chlorophenyl)methylsulfonyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(3-chlorophenyl)methylsulfonyl]acetamide
PubChem CID47155845
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC NameN-butyl-2-[(3-chlorophenyl)methylsulfonyl]acetamide
SMILESCCCCNC(=O)CS(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO3S/c1-2-3-7-15-13(16)10-19(17,18)9-11-5-4-6-12(14)8-11/h4-6,8H,2-3,7,9-10H2,1H3,(H,15,16)
InChIKeyYZAHTEDFHNSFSI-UHFFFAOYSA-N
XLogP2.17
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[(3-methylphenyl)methylsulfonyl]acetamide
CID 86923016
N-butyl-2-[(3-cyanophenyl)methylsulfonyl]acetamide
CID 82177600
2-[(3-chlorophenyl)methylsulfonyl]-N-methylacetamide
CID 47162178
2-benzylsulfonyl-N-propylacetamide
CID 47155800
N-[3-(3-chlorophenyl)propyl]pentanamide
CID 10562858
3-[(3-chlorophenyl)methylsulfonyl]-N-[2-(dimethylamino)ethyl]propanamide
CID 4139238
N-butyl-2-(3-chlorophenoxy)acetamide
CID 19168596
3-[2-(3-chlorophenyl)ethylamino]-N-pentylpropanamide
CID 109032115
2-[(4-chlorophenyl)methylsulfonyl]-N-[3-(diethylamino)propyl]acetamide
CID 17225153
2-[3-[(3-chlorophenyl)methylsulfonyl]propanoylamino]ethyl-dimethylazanium
CID 4139237
2-[(3-chlorophenyl)methylsulfonyl]-N-propylpropanamide
CID 47155844
N-(3-aminopropyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride
CID 119407314

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3-chlorophenyl)methylsulfonyl]acetamide?
The IUPAC name of N-butyl-2-[(3-chlorophenyl)methylsulfonyl]acetamide (CID 47155845) is N-butyl-2-[(3-chlorophenyl)methylsulfonyl]acetamide.
What is the SMILES notation for N-butyl-2-[(3-chlorophenyl)methylsulfonyl]acetamide?
The canonical SMILES for N-butyl-2-[(3-chlorophenyl)methylsulfonyl]acetamide is CCCCNC(=O)CS(=O)(=O)Cc1cccc(Cl)c1.
What is the InChIKey of N-butyl-2-[(3-chlorophenyl)methylsulfonyl]acetamide?
The InChIKey is YZAHTEDFHNSFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-2-3-7-15-13(16)10-19(17,18)9-11-5-4-6-12(14)8-11/h4-6,8H,2-3,7,9-10H2,1H3,(H,15,16).
What are the key properties of N-butyl-2-[(3-chlorophenyl)methylsulfonyl]acetamide?
N-butyl-2-[(3-chlorophenyl)methylsulfonyl]acetamide has a molecular weight of 303.81 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(3-chlorophenyl)methylsulfonyl]acetamide is sourced from PubChem (CID 47155845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).