2-(3-chlorophenyl)-N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-methylethanesulfonamide

C13H20ClNO4S — CID 154801614

IUPAC2-(3-chlorophenyl)-N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-methylethanesulfonamide
SMILESCN(CC(CO)CO)S(=O)(=O)CCc1cccc(Cl)c1
InChIInChI=1S/C13H20ClNO4S/c1-15(8-12(9-16)10-17)20(18,19)6-5-11-3-2-4-13(14)7-11/h2-4,7,12,16-17H,5-6,8-10H2,1H3
InChIKeyDZNNAWQGKSAZLH-UHFFFAOYSA-N
MW321.83 g/mol
LogP0.74
Rot. Bonds8

About 2-(3-chlorophenyl)-N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-methylethanesulfonamide

2-(3-chlorophenyl)-N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-methylethanesulfonamide (PubChem CID 154801614) has the molecular formula C13H20ClNO4S and a molecular weight of 321.83 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-methylethanesulfonamide
PubChem CID154801614
Molecular FormulaC13H20ClNO4S
Molecular Weight321.83 g/mol
Exact Mass321.08
IUPAC Name2-(3-chlorophenyl)-N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-methylethanesulfonamide
SMILESCN(CC(CO)CO)S(=O)(=O)CCc1cccc(Cl)c1
InChIInChI=1S/C13H20ClNO4S/c1-15(8-12(9-16)10-17)20(18,19)6-5-11-3-2-4-13(14)7-11/h2-4,7,12,16-17H,5-6,8-10H2,1H3
InChIKeyDZNNAWQGKSAZLH-UHFFFAOYSA-N
XLogP0.74
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)-N-methylethanesulfonamide
CID 138032265
4-tert-butylsulfonyl-2-[(3-chlorophenyl)methyl]butan-1-ol
CID 106734378
2-[(3-chlorophenyl)methyl]-4-ethylsulfonylbutan-1-amine
CID 62531212
3-[2-(3-chlorophenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 112510600
2-[2-(3-chlorophenyl)ethylsulfonylamino]pentanoic acid
CID 120968688
3-(3-chlorophenyl)-N,N-dimethylpropanethioamide
CID 162716651
2-[(3-chlorophenyl)methyl]-4-(3-methylbutoxy)butan-1-ol
CID 66058445
N-[(3-chlorophenyl)methyl]-3-hydroxy-N-methylbenzenesulfonamide
CID 81258266
N-(3-chlorophenyl)-N-methylethanesulfonamide
CID 118612457
1-(7-tert-butylsulfonylheptyl)-3-chlorobenzene
CID 159161335
2-[(3-chlorophenyl)methyl]-4-methoxybutan-1-ol
CID 66057400
N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-methylethanesulfonamide?
The IUPAC name of 2-(3-chlorophenyl)-N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-methylethanesulfonamide (CID 154801614) is 2-(3-chlorophenyl)-N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-methylethanesulfonamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-methylethanesulfonamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-methylethanesulfonamide is CN(CC(CO)CO)S(=O)(=O)CCc1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-methylethanesulfonamide?
The InChIKey is DZNNAWQGKSAZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO4S/c1-15(8-12(9-16)10-17)20(18,19)6-5-11-3-2-4-13(14)7-11/h2-4,7,12,16-17H,5-6,8-10H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-methylethanesulfonamide?
2-(3-chlorophenyl)-N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-methylethanesulfonamide has a molecular weight of 321.83 g/mol, XLogP of 0.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-methylethanesulfonamide is sourced from PubChem (CID 154801614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).