N-[3-(4-chlorobutylsulfonylamino)phenyl]propanamide

C13H19ClN2O3S — CID 116815957

IUPACN-[3-(4-chlorobutylsulfonylamino)phenyl]propanamide
SMILESCCC(=O)Nc1cccc(NS(=O)(=O)CCCCCl)c1
InChIInChI=1S/C13H19ClN2O3S/c1-2-13(17)15-11-6-5-7-12(10-11)16-20(18,19)9-4-3-8-14/h5-7,10,16H,2-4,8-9H2,1H3,(H,15,17)
InChIKeyLXQYXFBQTIWRTL-UHFFFAOYSA-N
MW318.83 g/mol
LogP2.80
Rot. Bonds8

About N-[3-(4-chlorobutylsulfonylamino)phenyl]propanamide

N-[3-(4-chlorobutylsulfonylamino)phenyl]propanamide (PubChem CID 116815957) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is N-[3-(4-chlorobutylsulfonylamino)phenyl]propanamide.

Molecular Properties

Compound NameN-[3-(4-chlorobutylsulfonylamino)phenyl]propanamide
PubChem CID116815957
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC NameN-[3-(4-chlorobutylsulfonylamino)phenyl]propanamide
SMILESCCC(=O)Nc1cccc(NS(=O)(=O)CCCCCl)c1
InChIInChI=1S/C13H19ClN2O3S/c1-2-13(17)15-11-6-5-7-12(10-11)16-20(18,19)9-4-3-8-14/h5-7,10,16H,2-4,8-9H2,1H3,(H,15,17)
InChIKeyLXQYXFBQTIWRTL-UHFFFAOYSA-N
XLogP2.80
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetylphenyl)-4-chlorobutane-1-sulfonamide
CID 116814959
4-chloro-N-(3-methylphenyl)butane-1-sulfonamide
CID 116815142
3-chloro-N-[3-(propanoylamino)phenyl]propanamide
CID 61251232
N-[3-(4-aminobutylsulfonylamino)phenyl]acetamide
CID 61456491
4-chloro-N-(3-methylsulfanylphenyl)butane-1-sulfonamide
CID 116814788
N-[3-(propan-2-ylsulfonylamino)phenyl]propanamide
CID 62999117
4-chloro-N-phenylbutane-1-sulfonamide
CID 116814759
4-chloro-N-[3-[(dimethylamino)methyl]phenyl]butane-1-sulfonamide
CID 116815596
3-(3-chloropropylsulfonylamino)-N-propylbenzamide
CID 60959205
2-chloro-N-[3-(hexadecylsulfonylamino)phenyl]-4,4-dimethyl-3-oxopentanamide
CID 88747731
N,N'-bis[3-(propanoylamino)phenyl]nonanediamide
CID 17188809
N-[3-(butanoylamino)phenyl]-4-chlorobutanamide
CID 17187674

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorobutylsulfonylamino)phenyl]propanamide?
The IUPAC name of N-[3-(4-chlorobutylsulfonylamino)phenyl]propanamide (CID 116815957) is N-[3-(4-chlorobutylsulfonylamino)phenyl]propanamide.
What is the SMILES notation for N-[3-(4-chlorobutylsulfonylamino)phenyl]propanamide?
The canonical SMILES for N-[3-(4-chlorobutylsulfonylamino)phenyl]propanamide is CCC(=O)Nc1cccc(NS(=O)(=O)CCCCCl)c1.
What is the InChIKey of N-[3-(4-chlorobutylsulfonylamino)phenyl]propanamide?
The InChIKey is LXQYXFBQTIWRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-2-13(17)15-11-6-5-7-12(10-11)16-20(18,19)9-4-3-8-14/h5-7,10,16H,2-4,8-9H2,1H3,(H,15,17).
What are the key properties of N-[3-(4-chlorobutylsulfonylamino)phenyl]propanamide?
N-[3-(4-chlorobutylsulfonylamino)phenyl]propanamide has a molecular weight of 318.83 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorobutylsulfonylamino)phenyl]propanamide is sourced from PubChem (CID 116815957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).