N-(3-chloro-4-nitrophenyl)thiomorpholine-3-carboxamide

C11H12ClN3O3S — CID 82916003

IUPACN-(3-chloro-4-nitrophenyl)thiomorpholine-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])c(Cl)c1)C1CSCCN1
InChIInChI=1S/C11H12ClN3O3S/c12-8-5-7(1-2-10(8)15(17)18)14-11(16)9-6-19-4-3-13-9/h1-2,5,9,13H,3-4,6H2,(H,14,16)
InChIKeyHQJVEVIIQXPDJG-UHFFFAOYSA-N
MW301.76 g/mol
LogP1.89
Rot. Bonds3

About N-(3-chloro-4-nitrophenyl)thiomorpholine-3-carboxamide

N-(3-chloro-4-nitrophenyl)thiomorpholine-3-carboxamide (PubChem CID 82916003) has the molecular formula C11H12ClN3O3S and a molecular weight of 301.76 g/mol. Its IUPAC name is N-(3-chloro-4-nitrophenyl)thiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-nitrophenyl)thiomorpholine-3-carboxamide
PubChem CID82916003
Molecular FormulaC11H12ClN3O3S
Molecular Weight301.76 g/mol
Exact Mass301.03
IUPAC NameN-(3-chloro-4-nitrophenyl)thiomorpholine-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])c(Cl)c1)C1CSCCN1
InChIInChI=1S/C11H12ClN3O3S/c12-8-5-7(1-2-10(8)15(17)18)14-11(16)9-6-19-4-3-13-9/h1-2,5,9,13H,3-4,6H2,(H,14,16)
InChIKeyHQJVEVIIQXPDJG-UHFFFAOYSA-N
XLogP1.89
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.76
LogP ≤ 51.89
H-Bond Donors ≤ 52
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-chloro-4-nitrophenyl)piperidine-2-carboxamide
CID 82864265
N-(2-chloro-5-nitrophenyl)thiomorpholine-3-carboxamide
CID 82909107
N-(4-fluoro-2-nitrophenyl)thiomorpholine-3-carboxamide
CID 82906631
N-(3-chloro-4-nitrophenyl)-4-methoxypyrrolidine-2-carboxamide
CID 82864769
N-(3,4-difluorophenyl)thiomorpholine-3-carboxamide
CID 82906459
N-(3-chloro-4-nitrophenyl)piperidine-3-carboxamide
CID 82864995
N-(4-sulfamoylphenyl)thiomorpholine-3-carboxamide
CID 82905967
N-(3-methylphenyl)thiomorpholine-3-carboxamide
CID 82906077
N-(4-phenylphenyl)thiomorpholine-3-carboxamide
CID 82896691
N-(2-chloro-4-methylphenyl)thiomorpholine-3-carboxamide
CID 82906287
3-chloro-5-(thiomorpholine-3-carbonylamino)benzoic acid
CID 82917929
2-(azetidin-3-yl)-N-(3-chloro-4-nitrophenyl)propanamide
CID 116678757

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-nitrophenyl)thiomorpholine-3-carboxamide?
The IUPAC name of N-(3-chloro-4-nitrophenyl)thiomorpholine-3-carboxamide (CID 82916003) is N-(3-chloro-4-nitrophenyl)thiomorpholine-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-nitrophenyl)thiomorpholine-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-nitrophenyl)thiomorpholine-3-carboxamide is O=C(Nc1ccc([N+](=O)[O-])c(Cl)c1)C1CSCCN1.
What is the InChIKey of N-(3-chloro-4-nitrophenyl)thiomorpholine-3-carboxamide?
The InChIKey is HQJVEVIIQXPDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3S/c12-8-5-7(1-2-10(8)15(17)18)14-11(16)9-6-19-4-3-13-9/h1-2,5,9,13H,3-4,6H2,(H,14,16).
What are the key properties of N-(3-chloro-4-nitrophenyl)thiomorpholine-3-carboxamide?
N-(3-chloro-4-nitrophenyl)thiomorpholine-3-carboxamide has a molecular weight of 301.76 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-nitrophenyl)thiomorpholine-3-carboxamide is sourced from PubChem (CID 82916003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).