3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methylsulfonylbenzamide

C13H18N2O4S — CID 115454014

IUPAC3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(N)cc(C(=O)NCC2(CO)CC2)c1
InChIInChI=1S/C13H18N2O4S/c1-20(18,19)11-5-9(4-10(14)6-11)12(17)15-7-13(8-16)2-3-13/h4-6,16H,2-3,7-8,14H2,1H3,(H,15,17)
InChIKeyVGDCZKJEDNNHLE-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.17
Rot. Bonds5

About 3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methylsulfonylbenzamide

3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methylsulfonylbenzamide (PubChem CID 115454014) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methylsulfonylbenzamide
PubChem CID115454014
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(N)cc(C(=O)NCC2(CO)CC2)c1
InChIInChI=1S/C13H18N2O4S/c1-20(18,19)11-5-9(4-10(14)6-11)12(17)15-7-13(8-16)2-3-13/h4-6,16H,2-3,7-8,14H2,1H3,(H,15,17)
InChIKeyVGDCZKJEDNNHLE-UHFFFAOYSA-N
XLogP0.17
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methoxybenzamide
CID 115453958
3-amino-5-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide
CID 115453985
3-amino-5-chloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
CID 115357752
3-amino-5-methylsulfonyl-N-prop-2-ynylbenzamide
CID 55009391
4-amino-3,5-dichloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide
CID 82832457
3-amino-N-(2-methylsulfanylethyl)-5-methylsulfonylbenzamide
CID 63983246
3-amino-5-methylsulfonyl-N-[1-(trifluoromethyl)cyclopropyl]benzamide
CID 106208285
3-amino-N-(4-hydroxypentyl)-5-methylsulfonylbenzamide
CID 106118882
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(methanesulfonamido)benzamide
CID 80717767
3-amino-5-methylsulfonyl-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 106289195
3-amino-N-[2-(cyclopenten-1-yl)ethyl]-5-methylsulfonylbenzamide
CID 106163893
3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfonylbenzamide
CID 114464857

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methylsulfonylbenzamide?
The IUPAC name of 3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methylsulfonylbenzamide (CID 115454014) is 3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methylsulfonylbenzamide.
What is the SMILES notation for 3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methylsulfonylbenzamide?
The canonical SMILES for 3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methylsulfonylbenzamide is CS(=O)(=O)c1cc(N)cc(C(=O)NCC2(CO)CC2)c1.
What is the InChIKey of 3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methylsulfonylbenzamide?
The InChIKey is VGDCZKJEDNNHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-20(18,19)11-5-9(4-10(14)6-11)12(17)15-7-13(8-16)2-3-13/h4-6,16H,2-3,7-8,14H2,1H3,(H,15,17).
What are the key properties of 3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methylsulfonylbenzamide?
3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methylsulfonylbenzamide has a molecular weight of 298.36 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methylsulfonylbenzamide is sourced from PubChem (CID 115454014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).