3-amino-5-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]benzamide

C14H16N2O3S2 — CID 62057200

IUPAC3-amino-5-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2cc(N)cc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C14H16N2O3S2/c1-9-3-4-12(20-9)8-16-14(17)10-5-11(15)7-13(6-10)21(2,18)19/h3-7H,8,15H2,1-2H3,(H,16,17)
InChIKeyNIKXAGZKJZAFFI-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.97
Rot. Bonds4

About 3-amino-5-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]benzamide

3-amino-5-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]benzamide (PubChem CID 62057200) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 3-amino-5-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-amino-5-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]benzamide
PubChem CID62057200
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC Name3-amino-5-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2cc(N)cc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C14H16N2O3S2/c1-9-3-4-12(20-9)8-16-14(17)10-5-11(15)7-13(6-10)21(2,18)19/h3-7H,8,15H2,1-2H3,(H,16,17)
InChIKeyNIKXAGZKJZAFFI-UHFFFAOYSA-N
XLogP1.97
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3,5-dichloro-N-[(5-methylthiophen-2-yl)methyl]benzamide
CID 82832866
3-amino-5-methylsulfonyl-N-(pyridazin-3-ylmethyl)benzamide
CID 106894620
3,5-dibromo-N-[(5-methylthiophen-2-yl)methyl]benzamide
CID 107980409
3-amino-5-methylsulfonyl-N-prop-2-ynylbenzamide
CID 55009391
2,6-dichloro-N-[(5-methylthiophen-2-yl)methyl]pyridine-4-carboxamide
CID 55021338
3-amino-4-chloro-N-[(5-methylthiophen-2-yl)methyl]benzamide
CID 62055195
4-methyl-N-[(5-methylthiophen-2-yl)methyl]-3,5-dinitrobenzamide
CID 87004200
3-amino-N-(2-methylsulfanylethyl)-5-methylsulfonylbenzamide
CID 63983246
3-amino-N-(4-hydroxypentyl)-5-methylsulfonylbenzamide
CID 106118882
2-(4-aminophenyl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 62055681
N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1H-pyridine-4-carboxamide
CID 103762909
3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methylsulfonylbenzamide
CID 115454014

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]benzamide?
The IUPAC name of 3-amino-5-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]benzamide (CID 62057200) is 3-amino-5-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]benzamide.
What is the SMILES notation for 3-amino-5-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]benzamide?
The canonical SMILES for 3-amino-5-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]benzamide is Cc1ccc(CNC(=O)c2cc(N)cc(S(C)(=O)=O)c2)s1.
What is the InChIKey of 3-amino-5-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]benzamide?
The InChIKey is NIKXAGZKJZAFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S2/c1-9-3-4-12(20-9)8-16-14(17)10-5-11(15)7-13(6-10)21(2,18)19/h3-7H,8,15H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-5-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]benzamide?
3-amino-5-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]benzamide has a molecular weight of 324.43 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]benzamide is sourced from PubChem (CID 62057200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).