N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-2-nitrobenzamide

C13H18N2O4S — CID 103767357

IUPACN-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NCCSCCCO)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4S/c1-10-4-2-5-11(12(10)15(18)19)13(17)14-6-9-20-8-3-7-16/h2,4-5,16H,3,6-9H2,1H3,(H,14,17)
InChIKeyNDWDVQYEYIYKSZ-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.75
Rot. Bonds8

About N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-2-nitrobenzamide

N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-2-nitrobenzamide (PubChem CID 103767357) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-2-nitrobenzamide
PubChem CID103767357
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NCCSCCCO)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4S/c1-10-4-2-5-11(12(10)15(18)19)13(17)14-6-9-20-8-3-7-16/h2,4-5,16H,3,6-9H2,1H3,(H,14,17)
InChIKeyNDWDVQYEYIYKSZ-UHFFFAOYSA-N
XLogP1.75
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-nitrobenzamide
CID 103767451
N-hexyl-3-methyl-2-nitrobenzamide
CID 4603212
N-(5-iodopentyl)-3-methyl-2-nitrobenzamide
CID 107322295
N-(6-bromohexyl)-3-methyl-2-nitrobenzamide
CID 107847503
3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylbenzamide
CID 106308543
N-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide
CID 66108848
methyl 6-[(3-methyl-2-nitrobenzoyl)amino]hexanoate
CID 31097835
N-[2-(3-hydroxypropylsulfanyl)ethyl]naphthalene-1-carboxamide
CID 103767307
N-[2-(2-bromoethoxy)ethyl]-3-methyl-2-nitrobenzamide
CID 114309493
N-[[2-(hydroxymethyl)phenyl]methyl]-3-methyl-2-nitrobenzamide
CID 110902393
3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride
CID 120828085
N-[2-(ethylamino)-2-oxoethyl]-3-methyl-2-nitrobenzamide
CID 18145617

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-2-nitrobenzamide?
The IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-2-nitrobenzamide (CID 103767357) is N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-2-nitrobenzamide is Cc1cccc(C(=O)NCCSCCCO)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-2-nitrobenzamide?
The InChIKey is NDWDVQYEYIYKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-10-4-2-5-11(12(10)15(18)19)13(17)14-6-9-20-8-3-7-16/h2,4-5,16H,3,6-9H2,1H3,(H,14,17).
What are the key properties of N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-2-nitrobenzamide?
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-2-nitrobenzamide has a molecular weight of 298.36 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 103767357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).