N-[4-[4-(3-hydroxypropylamino)-3-nitroanilino]sulfanylphenyl]acetamide

C17H20N4O4S — CID 143022218

IUPACN-[4-[4-(3-hydroxypropylamino)-3-nitroanilino]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SNc2ccc(NCCCO)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H20N4O4S/c1-12(23)19-13-3-6-15(7-4-13)26-20-14-5-8-16(18-9-2-10-22)17(11-14)21(24)25/h3-8,11,18,20,22H,2,9-10H2,1H3,(H,19,23)
InChIKeySSTLVSHENRTVNP-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.47
Rot. Bonds9

About N-[4-[4-(3-hydroxypropylamino)-3-nitroanilino]sulfanylphenyl]acetamide

N-[4-[4-(3-hydroxypropylamino)-3-nitroanilino]sulfanylphenyl]acetamide (PubChem CID 143022218) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is N-[4-[4-(3-hydroxypropylamino)-3-nitroanilino]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(3-hydroxypropylamino)-3-nitroanilino]sulfanylphenyl]acetamide
PubChem CID143022218
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC NameN-[4-[4-(3-hydroxypropylamino)-3-nitroanilino]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SNc2ccc(NCCCO)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H20N4O4S/c1-12(23)19-13-3-6-15(7-4-13)26-20-14-5-8-16(18-9-2-10-22)17(11-14)21(24)25/h3-8,11,18,20,22H,2,9-10H2,1H3,(H,19,23)
InChIKeySSTLVSHENRTVNP-UHFFFAOYSA-N
XLogP3.47
TPSA116.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(3-hydroxypropylamino)-3-nitrophenyl]prop-2-enoic acid
CID 131885877
N-[4-[2-(4-acetyl-2-nitroanilino)ethyl]phenyl]acetamide
CID 133288010
N-[4-[2-(4-chloro-2-nitroanilino)ethyl]phenyl]acetamide
CID 133287924
3-[4-[(4-acetamidophenyl)sulfonylamino]-2-nitroanilino]propoxy-tert-butyl-methylsilanylium
CID 143022042
3-(4,5-dimethyl-2-nitroanilino)propan-1-ol
CID 163261578
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
N-[3-nitro-4-(propylamino)phenyl]propanamide
CID 90820833
4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide
CID 103918157
1-[4-(2-hydroxyethylamino)-3-nitroanilino]propan-2-ol
CID 57222798
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
N-[(4-acetamidophenyl)methyl]-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 24628947
bis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone
CID 151369958

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-hydroxypropylamino)-3-nitroanilino]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[4-(3-hydroxypropylamino)-3-nitroanilino]sulfanylphenyl]acetamide (CID 143022218) is N-[4-[4-(3-hydroxypropylamino)-3-nitroanilino]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-(3-hydroxypropylamino)-3-nitroanilino]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[4-(3-hydroxypropylamino)-3-nitroanilino]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(SNc2ccc(NCCCO)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[4-[4-(3-hydroxypropylamino)-3-nitroanilino]sulfanylphenyl]acetamide?
The InChIKey is SSTLVSHENRTVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-12(23)19-13-3-6-15(7-4-13)26-20-14-5-8-16(18-9-2-10-22)17(11-14)21(24)25/h3-8,11,18,20,22H,2,9-10H2,1H3,(H,19,23).
What are the key properties of N-[4-[4-(3-hydroxypropylamino)-3-nitroanilino]sulfanylphenyl]acetamide?
N-[4-[4-(3-hydroxypropylamino)-3-nitroanilino]sulfanylphenyl]acetamide has a molecular weight of 376.44 g/mol, XLogP of 3.47, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-hydroxypropylamino)-3-nitroanilino]sulfanylphenyl]acetamide is sourced from PubChem (CID 143022218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).