N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide

C17H17ClN4O4S — CID 3318597

IUPACN-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cn1)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIInChI=1S/C17H17ClN4O4S/c18-14-9-12(1-3-15(14)21-5-7-26-8-6-21)20-16(23)11-27-17-4-2-13(10-19-17)22(24)25/h1-4,9-10H,5-8,11H2,(H,20,23)
InChIKeyTTYDJFHMQAGEAX-UHFFFAOYSA-N
MW408.87 g/mol
LogP3.21
Rot. Bonds6

About N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide

N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide (PubChem CID 3318597) has the molecular formula C17H17ClN4O4S and a molecular weight of 408.87 g/mol. Its IUPAC name is N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
PubChem CID3318597
Molecular FormulaC17H17ClN4O4S
Molecular Weight408.87 g/mol
Exact Mass408.07
IUPAC NameN-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cn1)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIInChI=1S/C17H17ClN4O4S/c18-14-9-12(1-3-15(14)21-5-7-26-8-6-21)20-16(23)11-27-17-4-2-13(10-19-17)22(24)25/h1-4,9-10H,5-8,11H2,(H,20,23)
InChIKeyTTYDJFHMQAGEAX-UHFFFAOYSA-N
XLogP3.21
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.87
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(4-morpholin-4-ylphenyl)-2-(5-nitropyridin-2-yl)sulfanylacetamide
CID 2980339
N-(2-morpholin-4-ylphenyl)-2-(5-nitropyridin-2-yl)sulfanylacetamide
CID 2952274
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 5139348
N-(5-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 3563623
N-(2-chloro-4-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 3616038
N-(2-chloro-4-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 3629805
N-(4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide;hydrochloride
CID 16196960
N-(3-chloro-4-fluorophenyl)-2-(5-nitropyridin-2-yl)sulfanylacetamide
CID 2958871
N-(4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341316
N-(2-chlorophenyl)-2-(3-nitropyridin-2-yl)sulfanylacetamide
CID 901054
N-(2-chlorophenyl)-2-(5-nitropyridin-2-yl)sulfanylacetamide
CID 2984194
N-(4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide chloride
CID 53351044

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide (CID 3318597) is N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide is O=C(CSc1ccc([N+](=O)[O-])cn1)Nc1ccc(N2CCOCC2)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide?
The InChIKey is TTYDJFHMQAGEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O4S/c18-14-9-12(1-3-15(14)21-5-7-26-8-6-21)20-16(23)11-27-17-4-2-13(10-19-17)22(24)25/h1-4,9-10H,5-8,11H2,(H,20,23).
What are the key properties of N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide?
N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide has a molecular weight of 408.87 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide is sourced from PubChem (CID 3318597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).