N,N-bis(2-hydroxyethyl)-4-methylsulfanyl-3-nitrobenzamide

C12H16N2O5S — CID 60655312

IUPACN,N-bis(2-hydroxyethyl)-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)N(CCO)CCO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5S/c1-20-11-3-2-9(8-10(11)14(18)19)12(17)13(4-6-15)5-7-16/h2-3,8,15-16H,4-7H2,1H3
InChIKeyWONBSBBMMXCXBX-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.74
Rot. Bonds7

About N,N-bis(2-hydroxyethyl)-4-methylsulfanyl-3-nitrobenzamide

N,N-bis(2-hydroxyethyl)-4-methylsulfanyl-3-nitrobenzamide (PubChem CID 60655312) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is N,N-bis(2-hydroxyethyl)-4-methylsulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN,N-bis(2-hydroxyethyl)-4-methylsulfanyl-3-nitrobenzamide
PubChem CID60655312
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC NameN,N-bis(2-hydroxyethyl)-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)N(CCO)CCO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5S/c1-20-11-3-2-9(8-10(11)14(18)19)12(17)13(4-6-15)5-7-16/h2-3,8,15-16H,4-7H2,1H3
InChIKeyWONBSBBMMXCXBX-UHFFFAOYSA-N
XLogP0.74
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid
CID 43239789
N-methoxy-N-methyl-4-methylsulfanyl-3-nitrobenzamide
CID 18129571
N-methyl-4-methylsulfanyl-3-nitro-N-(4-phenylbutyl)benzamide
CID 112837362
N-ethyl-4-hydrazinyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 62236416
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propylbenzamide
CID 60656043
N-butyl-3-fluoro-N-(2-hydroxyethyl)-4-nitrobenzamide
CID 62680732
N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanyl-3-nitrobenzamide
CID 27795562
N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide
CID 83032433
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 103857285
2-bromo-1-(4-methylsulfanyl-3-nitrophenyl)propan-1-one
CID 134618949
4-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)benzamide
CID 18206826
N-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119502893

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-hydroxyethyl)-4-methylsulfanyl-3-nitrobenzamide?
The IUPAC name of N,N-bis(2-hydroxyethyl)-4-methylsulfanyl-3-nitrobenzamide (CID 60655312) is N,N-bis(2-hydroxyethyl)-4-methylsulfanyl-3-nitrobenzamide.
What is the SMILES notation for N,N-bis(2-hydroxyethyl)-4-methylsulfanyl-3-nitrobenzamide?
The canonical SMILES for N,N-bis(2-hydroxyethyl)-4-methylsulfanyl-3-nitrobenzamide is CSc1ccc(C(=O)N(CCO)CCO)cc1[N+](=O)[O-].
What is the InChIKey of N,N-bis(2-hydroxyethyl)-4-methylsulfanyl-3-nitrobenzamide?
The InChIKey is WONBSBBMMXCXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-20-11-3-2-9(8-10(11)14(18)19)12(17)13(4-6-15)5-7-16/h2-3,8,15-16H,4-7H2,1H3.
What are the key properties of N,N-bis(2-hydroxyethyl)-4-methylsulfanyl-3-nitrobenzamide?
N,N-bis(2-hydroxyethyl)-4-methylsulfanyl-3-nitrobenzamide has a molecular weight of 300.34 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-hydroxyethyl)-4-methylsulfanyl-3-nitrobenzamide is sourced from PubChem (CID 60655312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).