N-benzyl-N-(2-hydroxyethyl)-2-methyl-5-sulfanylbenzamide

C17H19NO2S — CID 107027966

IUPACN-benzyl-N-(2-hydroxyethyl)-2-methyl-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C17H19NO2S/c1-13-7-8-15(21)11-16(13)17(20)18(9-10-19)12-14-5-3-2-4-6-14/h2-8,11,19,21H,9-10,12H2,1H3
InChIKeyDPDXFKBYMSRYDX-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.92
Rot. Bonds5

About N-benzyl-N-(2-hydroxyethyl)-2-methyl-5-sulfanylbenzamide

N-benzyl-N-(2-hydroxyethyl)-2-methyl-5-sulfanylbenzamide (PubChem CID 107027966) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is N-benzyl-N-(2-hydroxyethyl)-2-methyl-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-benzyl-N-(2-hydroxyethyl)-2-methyl-5-sulfanylbenzamide
PubChem CID107027966
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC NameN-benzyl-N-(2-hydroxyethyl)-2-methyl-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C17H19NO2S/c1-13-7-8-15(21)11-16(13)17(20)18(9-10-19)12-14-5-3-2-4-6-14/h2-8,11,19,21H,9-10,12H2,1H3
InChIKeyDPDXFKBYMSRYDX-UHFFFAOYSA-N
XLogP2.92
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxyethyl)-N,2-dimethyl-5-sulfanylbenzamide
CID 107023651
N-benzyl-2-bromo-N-(2-hydroxyethyl)benzamide
CID 3290123
N-(2-hydroxyethyl)-2-methyl-N-(2-phenylethyl)benzamide
CID 111122128
1-N,3-N-dibenzyl-1-N,3-N-bis(2-hydroxyethyl)benzene-1,3-dicarboxamide
CID 3309530
N-benzyl-N-(2-bromoethyl)-5-chloro-2-methylbenzamide
CID 82875926
N-(2-aminoethyl)-N-benzyl-5-fluoro-2-methylbenzamide
CID 63047882
N-benzyl-5-bromo-N-(2-chloroethyl)-2-methylbenzamide
CID 65309508
N-benzyl-2,4-dibromo-N-(2-hydroxyethyl)benzamide
CID 103882425
N-benzyl-5-bromo-N-(2-hydroxyethyl)-3-methylfuran-2-carboxamide
CID 110895231
N-(2-hydroxyethyl)-2,4-dimethyl-N-(2-phenylethyl)benzamide
CID 111122151
4-amino-N-benzyl-2-chloro-N-(2-hydroxyethyl)benzamide
CID 61107477
N-benzyl-N-(2-hydroxyethyl)-2-methyl-6-phenylpyridine-3-carboxamide
CID 78855200

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-hydroxyethyl)-2-methyl-5-sulfanylbenzamide?
The IUPAC name of N-benzyl-N-(2-hydroxyethyl)-2-methyl-5-sulfanylbenzamide (CID 107027966) is N-benzyl-N-(2-hydroxyethyl)-2-methyl-5-sulfanylbenzamide.
What is the SMILES notation for N-benzyl-N-(2-hydroxyethyl)-2-methyl-5-sulfanylbenzamide?
The canonical SMILES for N-benzyl-N-(2-hydroxyethyl)-2-methyl-5-sulfanylbenzamide is Cc1ccc(S)cc1C(=O)N(CCO)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-(2-hydroxyethyl)-2-methyl-5-sulfanylbenzamide?
The InChIKey is DPDXFKBYMSRYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-13-7-8-15(21)11-16(13)17(20)18(9-10-19)12-14-5-3-2-4-6-14/h2-8,11,19,21H,9-10,12H2,1H3.
What are the key properties of N-benzyl-N-(2-hydroxyethyl)-2-methyl-5-sulfanylbenzamide?
N-benzyl-N-(2-hydroxyethyl)-2-methyl-5-sulfanylbenzamide has a molecular weight of 301.41 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-hydroxyethyl)-2-methyl-5-sulfanylbenzamide is sourced from PubChem (CID 107027966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).