N-ethyl-N-[(2S)-1-ethylsulfonylpropan-2-yl]-2-nitrobenzamide

C14H20N2O5S — CID 95625326

IUPACN-ethyl-N-[(2S)-1-ethylsulfonylpropan-2-yl]-2-nitrobenzamide
SMILESCCN(C(=O)c1ccccc1[N+](=O)[O-])[C@@H](C)CS(=O)(=O)CC
InChIInChI=1S/C14H20N2O5S/c1-4-15(11(3)10-22(20,21)5-2)14(17)12-8-6-7-9-13(12)16(18)19/h6-9,11H,4-5,10H2,1-3H3/t11-/m0/s1
InChIKeyDDYVMCAZZOWUQP-NSHDSACASA-N
MW328.39 g/mol
LogP1.88
Rot. Bonds7

About N-ethyl-N-[(2S)-1-ethylsulfonylpropan-2-yl]-2-nitrobenzamide

N-ethyl-N-[(2S)-1-ethylsulfonylpropan-2-yl]-2-nitrobenzamide (PubChem CID 95625326) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is N-ethyl-N-[(2S)-1-ethylsulfonylpropan-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-ethyl-N-[(2S)-1-ethylsulfonylpropan-2-yl]-2-nitrobenzamide
PubChem CID95625326
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC NameN-ethyl-N-[(2S)-1-ethylsulfonylpropan-2-yl]-2-nitrobenzamide
SMILESCCN(C(=O)c1ccccc1[N+](=O)[O-])[C@@H](C)CS(=O)(=O)CC
InChIInChI=1S/C14H20N2O5S/c1-4-15(11(3)10-22(20,21)5-2)14(17)12-8-6-7-9-13(12)16(18)19/h6-9,11H,4-5,10H2,1-3H3/t11-/m0/s1
InChIKeyDDYVMCAZZOWUQP-NSHDSACASA-N
XLogP1.88
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-(3-bromopropyl)-2-nitro-N-propan-2-ylbenzamide
CID 80662381
2-amino-N-butan-2-yl-N-ethyl-3-nitrobenzamide
CID 112580586
2-amino-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-nitrobenzamide
CID 103191098
5-amino-N-ethyl-2-nitro-N-propan-2-ylbenzamide
CID 55041640
2-bromo-N-ethyl-N-[(2R)-1-methylsulfonylpropan-2-yl]benzamide
CID 96531857
N-butan-2-yl-5-chloro-N-ethyl-2-nitrobenzamide
CID 43274565
N-methoxy-N-methyl-2-nitrobenzamide
CID 4779158
2-methylsulfonyl-1-(2-nitrophenyl)ethanone
CID 14358411
N-methyl-2-nitro-N-[(2-nitrophenyl)methyl]benzamide
CID 46413108
2-chloro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide
CID 112576318
N-ethyl-2-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 3286092
2-[(2-nitrobenzoyl)-propylamino]acetic acid
CID 61012063

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(2S)-1-ethylsulfonylpropan-2-yl]-2-nitrobenzamide?
The IUPAC name of N-ethyl-N-[(2S)-1-ethylsulfonylpropan-2-yl]-2-nitrobenzamide (CID 95625326) is N-ethyl-N-[(2S)-1-ethylsulfonylpropan-2-yl]-2-nitrobenzamide.
What is the SMILES notation for N-ethyl-N-[(2S)-1-ethylsulfonylpropan-2-yl]-2-nitrobenzamide?
The canonical SMILES for N-ethyl-N-[(2S)-1-ethylsulfonylpropan-2-yl]-2-nitrobenzamide is CCN(C(=O)c1ccccc1[N+](=O)[O-])[C@@H](C)CS(=O)(=O)CC.
What is the InChIKey of N-ethyl-N-[(2S)-1-ethylsulfonylpropan-2-yl]-2-nitrobenzamide?
The InChIKey is DDYVMCAZZOWUQP-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-4-15(11(3)10-22(20,21)5-2)14(17)12-8-6-7-9-13(12)16(18)19/h6-9,11H,4-5,10H2,1-3H3/t11-/m0/s1.
What are the key properties of N-ethyl-N-[(2S)-1-ethylsulfonylpropan-2-yl]-2-nitrobenzamide?
N-ethyl-N-[(2S)-1-ethylsulfonylpropan-2-yl]-2-nitrobenzamide has a molecular weight of 328.39 g/mol, XLogP of 1.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(2S)-1-ethylsulfonylpropan-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 95625326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).