N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(methylsulfonylmethyl)benzamide

C14H21NO5S — CID 103890885

IUPACN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(methylsulfonylmethyl)benzamide
SMILESCCC(CO)(CO)NC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C14H21NO5S/c1-3-14(9-16,10-17)15-13(18)12-6-4-11(5-7-12)8-21(2,19)20/h4-7,16-17H,3,8-10H2,1-2H3,(H,15,18)
InChIKeyVFKGEMHPGKAKFA-UHFFFAOYSA-N
MW315.39 g/mol
LogP0.09
Rot. Bonds7

About N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(methylsulfonylmethyl)benzamide

N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(methylsulfonylmethyl)benzamide (PubChem CID 103890885) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(methylsulfonylmethyl)benzamide
PubChem CID103890885
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(methylsulfonylmethyl)benzamide
SMILESCCC(CO)(CO)NC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C14H21NO5S/c1-3-14(9-16,10-17)15-13(18)12-6-4-11(5-7-12)8-21(2,19)20/h4-7,16-17H,3,8-10H2,1-2H3,(H,15,18)
InChIKeyVFKGEMHPGKAKFA-UHFFFAOYSA-N
XLogP0.09
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-butyl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide
CID 104630211
N-[3-(aminomethyl)pentan-3-yl]-4-(difluoromethylsulfonylmethyl)benzamide;hydrochloride
CID 119572048
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)benzamide
CID 103602168
4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide
CID 27648016
N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 55209778
4-methyl-4-[[4-(methylsulfonylmethyl)benzoyl]amino]pentanoic acid
CID 119203601
4-(aminomethyl)-N-(3-ethylpentan-3-yl)benzamide;hydrochloride
CID 119334920
N'-(4-chlorobenzoyl)-4-(methylsulfonylmethyl)benzohydrazide
CID 9442397
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide
CID 103602335
N-[2-(ethylamino)-2-oxoethyl]-4-(methylsulfonylmethyl)benzamide
CID 9224687
N-[3-(aminomethyl)pentan-3-yl]-4-propylbenzamide;hydrochloride
CID 119571299
N-(4-hydroxy-2,2-dimethylbutyl)-4-(methylsulfonylmethyl)benzamide
CID 103772293

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(methylsulfonylmethyl)benzamide (CID 103890885) is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(methylsulfonylmethyl)benzamide is CCC(CO)(CO)NC(=O)c1ccc(CS(C)(=O)=O)cc1.
What is the InChIKey of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(methylsulfonylmethyl)benzamide?
The InChIKey is VFKGEMHPGKAKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-3-14(9-16,10-17)15-13(18)12-6-4-11(5-7-12)8-21(2,19)20/h4-7,16-17H,3,8-10H2,1-2H3,(H,15,18).
What are the key properties of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(methylsulfonylmethyl)benzamide?
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(methylsulfonylmethyl)benzamide has a molecular weight of 315.39 g/mol, XLogP of 0.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 103890885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).