N-(4-chlorophenyl)-4-[[(2S)-2-methylsulfonylpropanoyl]amino]butanamide

C14H19ClN2O4S — CID 94825681

IUPACN-(4-chlorophenyl)-4-[[(2S)-2-methylsulfonylpropanoyl]amino]butanamide
SMILESC[C@@H](C(=O)NCCCC(=O)Nc1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C14H19ClN2O4S/c1-10(22(2,20)21)14(19)16-9-3-4-13(18)17-12-7-5-11(15)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,16,19)(H,17,18)/t10-/m0/s1
InChIKeyUTWUVWOSJNWPHG-JTQLQIEISA-N
MW346.84 g/mol
LogP1.61
Rot. Bonds7

About N-(4-chlorophenyl)-4-[[(2S)-2-methylsulfonylpropanoyl]amino]butanamide

N-(4-chlorophenyl)-4-[[(2S)-2-methylsulfonylpropanoyl]amino]butanamide (PubChem CID 94825681) has the molecular formula C14H19ClN2O4S and a molecular weight of 346.84 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[[(2S)-2-methylsulfonylpropanoyl]amino]butanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[[(2S)-2-methylsulfonylpropanoyl]amino]butanamide
PubChem CID94825681
Molecular FormulaC14H19ClN2O4S
Molecular Weight346.84 g/mol
Exact Mass346.08
IUPAC NameN-(4-chlorophenyl)-4-[[(2S)-2-methylsulfonylpropanoyl]amino]butanamide
SMILESC[C@@H](C(=O)NCCCC(=O)Nc1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C14H19ClN2O4S/c1-10(22(2,20)21)14(19)16-9-3-4-13(18)17-12-7-5-11(15)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,16,19)(H,17,18)/t10-/m0/s1
InChIKeyUTWUVWOSJNWPHG-JTQLQIEISA-N
XLogP1.61
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-chloroanilino)-4-oxobutyl]-2,2-dimethylpropanamide
CID 34753669
N-(4-chlorophenyl)-4-[[2-(methylamino)acetyl]amino]butanamide;hydrochloride
CID 119738705
N-(4-chlorophenyl)-4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanamide;hydroiodide
CID 111124604
N-(4-chlorophenyl)-4-[(2-chlorophenyl)methylcarbamoylamino]butanamide
CID 60544636
N-[4-(4-chloroanilino)-4-oxobutyl]-3-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55862340
5-bromo-N-[1-[[4-(4-chloroanilino)-4-oxobutyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55946496
N-(4-chlorophenyl)tridecanamide
CID 4195215
N-[4-(4-chloroanilino)-4-oxobutyl]-3-piperidin-4-ylbutanamide
CID 119738720
N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55863608
N-[1-[[4-(4-chloroanilino)-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 55945210
N-[4-(4-chloroanilino)-4-oxobutyl]-3,4,5-triethoxybenzamide
CID 55862973
N-(4-chlorophenyl)-4-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]butanamide;hydroiodide
CID 110981118

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[[(2S)-2-methylsulfonylpropanoyl]amino]butanamide?
The IUPAC name of N-(4-chlorophenyl)-4-[[(2S)-2-methylsulfonylpropanoyl]amino]butanamide (CID 94825681) is N-(4-chlorophenyl)-4-[[(2S)-2-methylsulfonylpropanoyl]amino]butanamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[[(2S)-2-methylsulfonylpropanoyl]amino]butanamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[[(2S)-2-methylsulfonylpropanoyl]amino]butanamide is C[C@@H](C(=O)NCCCC(=O)Nc1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of N-(4-chlorophenyl)-4-[[(2S)-2-methylsulfonylpropanoyl]amino]butanamide?
The InChIKey is UTWUVWOSJNWPHG-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19ClN2O4S/c1-10(22(2,20)21)14(19)16-9-3-4-13(18)17-12-7-5-11(15)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,16,19)(H,17,18)/t10-/m0/s1.
What are the key properties of N-(4-chlorophenyl)-4-[[(2S)-2-methylsulfonylpropanoyl]amino]butanamide?
N-(4-chlorophenyl)-4-[[(2S)-2-methylsulfonylpropanoyl]amino]butanamide has a molecular weight of 346.84 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[[(2S)-2-methylsulfonylpropanoyl]amino]butanamide is sourced from PubChem (CID 94825681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).