N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide

C17H17N3O4S — CID 55788390

IUPACN-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(NC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H17N3O4S/c1-2-16(21)18-12-3-5-13(6-4-12)19-17(22)11-25-15-9-7-14(8-10-15)20(23)24/h3-10H,2,11H2,1H3,(H,18,21)(H,19,22)
InChIKeyHHNJKWNBKPKJTB-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.67
Rot. Bonds7

About N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide

N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide (PubChem CID 55788390) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
PubChem CID55788390
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC NameN-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(NC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H17N3O4S/c1-2-16(21)18-12-3-5-13(6-4-12)19-17(22)11-25-15-9-7-14(8-10-15)20(23)24/h3-10H,2,11H2,1H3,(H,18,21)(H,19,22)
InChIKeyHHNJKWNBKPKJTB-UHFFFAOYSA-N
XLogP3.67
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.67
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

2-(4-hydroxyphenyl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 61032368
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
3,3-dimethyl-N-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]butanamide
CID 19631057
N-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide
CID 1317844
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 30857592
2-(4-nitrophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2083460
N-(2,6-diethylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 26880535
N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 55810922
N-[4-(2-methoxyphenoxy)phenyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 24529878
N-(3-chloro-4-fluorophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 3354300
2-(4-nitrophenyl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 2121931
2-(4-nitrophenyl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 8892304

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide?
The IUPAC name of N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide (CID 55788390) is N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide.
What is the SMILES notation for N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide?
The canonical SMILES for N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide is CCC(=O)Nc1ccc(NC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide?
The InChIKey is HHNJKWNBKPKJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-2-16(21)18-12-3-5-13(6-4-12)19-17(22)11-25-15-9-7-14(8-10-15)20(23)24/h3-10H,2,11H2,1H3,(H,18,21)(H,19,22).
What are the key properties of N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide?
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide has a molecular weight of 359.41 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide is sourced from PubChem (CID 55788390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).