N-[2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]ethyl]cyclopropanecarboxamide

C14H17N3O4S — CID 51153170

IUPACN-[2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]ethyl]cyclopropanecarboxamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)NCCNC(=O)C1CC1
InChIInChI=1S/C14H17N3O4S/c18-13(15-7-8-16-14(19)10-1-2-10)9-22-12-5-3-11(4-6-12)17(20)21/h3-6,10H,1-2,7-9H2,(H,15,18)(H,16,19)
InChIKeyCMUZBXHRPRNKCM-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.33
Rot. Bonds8

About N-[2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]ethyl]cyclopropanecarboxamide

N-[2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]ethyl]cyclopropanecarboxamide (PubChem CID 51153170) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is N-[2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]ethyl]cyclopropanecarboxamide
PubChem CID51153170
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC NameN-[2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]ethyl]cyclopropanecarboxamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)NCCNC(=O)C1CC1
InChIInChI=1S/C14H17N3O4S/c18-13(15-7-8-16-14(19)10-1-2-10)9-22-12-5-3-11(4-6-12)17(20)21/h3-6,10H,1-2,7-9H2,(H,15,18)(H,16,19)
InChIKeyCMUZBXHRPRNKCM-UHFFFAOYSA-N
XLogP1.33
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-(methylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride
CID 119502828
N-[2-(ethylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride
CID 119507831
N-(2-cyclopropyl-2-hydroxyethyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 63295381
2-(4-nitrophenyl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 26518310
N-[(2R)-2-hydroxypropyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 83031881
N-[(4-nitrophenyl)methyl]cyclopropanecarboxamide
CID 61062523
4-[2-(4-nitrophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673048
2-(4-nitrophenyl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 26594277
[4-[2-[2-(4-nitrophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamic acid
CID 69386423
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropanecarboxamide
CID 94052165
2-hydroxy-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanamide
CID 106165597

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]ethyl]cyclopropanecarboxamide (CID 51153170) is N-[2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]ethyl]cyclopropanecarboxamide is O=C(CSc1ccc([N+](=O)[O-])cc1)NCCNC(=O)C1CC1.
What is the InChIKey of N-[2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]ethyl]cyclopropanecarboxamide?
The InChIKey is CMUZBXHRPRNKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c18-13(15-7-8-16-14(19)10-1-2-10)9-22-12-5-3-11(4-6-12)17(20)21/h3-6,10H,1-2,7-9H2,(H,15,18)(H,16,19).
What are the key properties of N-[2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]ethyl]cyclopropanecarboxamide?
N-[2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 323.37 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 51153170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).