4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]butanamide

C18H20N2O4S — CID 66679326

IUPAC4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]butanamide
SMILESCN(Cc1ccccc1[N+](=O)[O-])C(=O)CCCSc1ccc(O)cc1
InChIInChI=1S/C18H20N2O4S/c1-19(13-14-5-2-3-6-17(14)20(23)24)18(22)7-4-12-25-16-10-8-15(21)9-11-16/h2-3,5-6,8-11,21H,4,7,12-13H2,1H3
InChIKeySLPAPSHFMJTDIV-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.83
Rot. Bonds8

About 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]butanamide

4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]butanamide (PubChem CID 66679326) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]butanamide
PubChem CID66679326
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]butanamide
SMILESCN(Cc1ccccc1[N+](=O)[O-])C(=O)CCCSc1ccc(O)cc1
InChIInChI=1S/C18H20N2O4S/c1-19(13-14-5-2-3-6-17(14)20(23)24)18(22)7-4-12-25-16-10-8-15(21)9-11-16/h2-3,5-6,8-11,21H,4,7,12-13H2,1H3
InChIKeySLPAPSHFMJTDIV-UHFFFAOYSA-N
XLogP3.83
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
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-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 46234490
4-hydroxy-N-methyl-N-[(2-nitrophenyl)methyl]pentanamide
CID 79200307
N-[(4-chlorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 46233830
N-[(4-fluorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 46233831
N-[[2-(4-benzylpiperazin-1-yl)phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 66680050
N-methyl-N-[(2-nitrophenyl)methyl]-3-(propan-2-ylamino)propanamide
CID 60945755
N-methyl-N-[(2-nitrophenyl)methyl]-3-(4-propan-2-ylphenyl)propanamide
CID 112832707
2-[2-[methyl-[(2-nitrophenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 115586778
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-methyl-N-[(2-nitrophenyl)methyl]acetamide
CID 46412703
N-methyl-N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide
CID 112686813
N-methyl-2-nitro-N-[(2-nitrophenyl)methyl]benzamide
CID 46413108
tert-butyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 66680038

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]butanamide?
The IUPAC name of 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]butanamide (CID 66679326) is 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]butanamide.
What is the SMILES notation for 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]butanamide?
The canonical SMILES for 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]butanamide is CN(Cc1ccccc1[N+](=O)[O-])C(=O)CCCSc1ccc(O)cc1.
What is the InChIKey of 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]butanamide?
The InChIKey is SLPAPSHFMJTDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-19(13-14-5-2-3-6-17(14)20(23)24)18(22)7-4-12-25-16-10-8-15(21)9-11-16/h2-3,5-6,8-11,21H,4,7,12-13H2,1H3.
What are the key properties of 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]butanamide?
4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]butanamide has a molecular weight of 360.44 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]butanamide is sourced from PubChem (CID 66679326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).