2-chloro-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitrobenzamide

C16H20ClN3O4S — CID 55658287

IUPAC2-chloro-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitrobenzamide
SMILESO=C(NCC1(N2CCOCC2)CCSC1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H20ClN3O4S/c17-14-9-12(20(22)23)1-2-13(14)15(21)18-10-16(3-8-25-11-16)19-4-6-24-7-5-19/h1-2,9H,3-8,10-11H2,(H,18,21)
InChIKeyVOAIREAULSCQND-UHFFFAOYSA-N
MW385.87 g/mol
LogP2.19
Rot. Bonds5

About 2-chloro-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitrobenzamide

2-chloro-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitrobenzamide (PubChem CID 55658287) has the molecular formula C16H20ClN3O4S and a molecular weight of 385.87 g/mol. Its IUPAC name is 2-chloro-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitrobenzamide
PubChem CID55658287
Molecular FormulaC16H20ClN3O4S
Molecular Weight385.87 g/mol
Exact Mass385.09
IUPAC Name2-chloro-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitrobenzamide
SMILESO=C(NCC1(N2CCOCC2)CCSC1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H20ClN3O4S/c17-14-9-12(20(22)23)1-2-13(14)15(21)18-10-16(3-8-25-11-16)19-4-6-24-7-5-19/h1-2,9H,3-8,10-11H2,(H,18,21)
InChIKeyVOAIREAULSCQND-UHFFFAOYSA-N
XLogP2.19
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 52.19
H-Bond Donors ≤ 51
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-(dimethylamino)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]-5-nitrobenzamide
CID 36532677
N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-nitrothiophene-2-carboxamide
CID 55658583
2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-nitrobenzamide
CID 79037452
2,6-difluoro-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]benzamide
CID 94667443
2-methoxy-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]benzamide
CID 39156035
4-chloro-N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-nitrobenzamide
CID 18150649
5-methyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]pyrazine-2-carboxamide
CID 39155566
2-chloro-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide
CID 103753304
2-chloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-nitrobenzamide
CID 115359343
N-[(1-morpholin-4-ylcyclohexyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 39910206
2-(2-hydroxyphenyl)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]acetamide
CID 124727496
4-benzamido-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]benzamide
CID 55658360

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitrobenzamide (CID 55658287) is 2-chloro-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitrobenzamide is O=C(NCC1(N2CCOCC2)CCSC1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitrobenzamide?
The InChIKey is VOAIREAULSCQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O4S/c17-14-9-12(20(22)23)1-2-13(14)15(21)18-10-16(3-8-25-11-16)19-4-6-24-7-5-19/h1-2,9H,3-8,10-11H2,(H,18,21).
What are the key properties of 2-chloro-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitrobenzamide?
2-chloro-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitrobenzamide has a molecular weight of 385.87 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 55658287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).