N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide

C13H14ClNO4S — CID 104520944

IUPACN-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide
SMILESCC(C(=O)Nc1cc(C#CCO)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C13H14ClNO4S/c1-9(20(2,18)19)13(17)15-12-8-10(4-3-7-16)5-6-11(12)14/h5-6,8-9,16H,7H2,1-2H3,(H,15,17)
InChIKeyRJAWUJGGNNOUDP-UHFFFAOYSA-N
MW315.78 g/mol
LogP1.06
Rot. Bonds3

About N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide

N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide (PubChem CID 104520944) has the molecular formula C13H14ClNO4S and a molecular weight of 315.78 g/mol. Its IUPAC name is N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide
PubChem CID104520944
Molecular FormulaC13H14ClNO4S
Molecular Weight315.78 g/mol
Exact Mass315.03
IUPAC NameN-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide
SMILESCC(C(=O)Nc1cc(C#CCO)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C13H14ClNO4S/c1-9(20(2,18)19)13(17)15-12-8-10(4-3-7-16)5-6-11(12)14/h5-6,8-9,16H,7H2,1-2H3,(H,15,17)
InChIKeyRJAWUJGGNNOUDP-UHFFFAOYSA-N
XLogP1.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]carbamate
CID 62915792
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide
CID 104520912
N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide
CID 104520934
N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide
CID 104520929
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949550
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002367
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-3-methylbutanamide
CID 62914499
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide
CID 103121262
3-chloro-N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-2-carboxamide
CID 103404126
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 62915057
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylcyclopentane-1-carboxamide
CID 107181329
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-5-carboxamide
CID 63080337

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide?
The IUPAC name of N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide (CID 104520944) is N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide.
What is the SMILES notation for N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide?
The canonical SMILES for N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide is CC(C(=O)Nc1cc(C#CCO)ccc1Cl)S(C)(=O)=O.
What is the InChIKey of N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide?
The InChIKey is RJAWUJGGNNOUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4S/c1-9(20(2,18)19)13(17)15-12-8-10(4-3-7-16)5-6-11(12)14/h5-6,8-9,16H,7H2,1-2H3,(H,15,17).
What are the key properties of N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide?
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide has a molecular weight of 315.78 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide is sourced from PubChem (CID 104520944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).