2-(3-aminophenyl)sulfanyl-N-(4-butoxyphenyl)butanamide

C20H26N2O2S — CID 18894361

IUPAC2-(3-aminophenyl)sulfanyl-N-(4-butoxyphenyl)butanamide
SMILESCCCCOc1ccc(NC(=O)C(CC)Sc2cccc(N)c2)cc1
InChIInChI=1S/C20H26N2O2S/c1-3-5-13-24-17-11-9-16(10-12-17)22-20(23)19(4-2)25-18-8-6-7-15(21)14-18/h6-12,14,19H,3-5,13,21H2,1-2H3,(H,22,23)
InChIKeyCNEOCWCKNBAIHJ-UHFFFAOYSA-N
MW358.51 g/mol
LogP4.96
Rot. Bonds9

About 2-(3-aminophenyl)sulfanyl-N-(4-butoxyphenyl)butanamide

2-(3-aminophenyl)sulfanyl-N-(4-butoxyphenyl)butanamide (PubChem CID 18894361) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfanyl-N-(4-butoxyphenyl)butanamide.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfanyl-N-(4-butoxyphenyl)butanamide
PubChem CID18894361
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name2-(3-aminophenyl)sulfanyl-N-(4-butoxyphenyl)butanamide
SMILESCCCCOc1ccc(NC(=O)C(CC)Sc2cccc(N)c2)cc1
InChIInChI=1S/C20H26N2O2S/c1-3-5-13-24-17-11-9-16(10-12-17)22-20(23)19(4-2)25-18-8-6-7-15(21)14-18/h6-12,14,19H,3-5,13,21H2,1-2H3,(H,22,23)
InChIKeyCNEOCWCKNBAIHJ-UHFFFAOYSA-N
XLogP4.96
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminophenyl)sulfanyl-N-(4-methoxyphenyl)butanamide
CID 18894350
2-(3-aminophenyl)sulfanyl-N-(4-iodophenyl)butanamide
CID 18894354
2-(3-aminophenyl)sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 18894310
N-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907461
2-(3-aminophenyl)sulfanyl-N-naphthalen-1-ylbutanamide
CID 18894343
2-(3-aminophenyl)sulfanyl-N-(2-fluorophenyl)butanamide
CID 18894352
2-(3-aminophenyl)sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]butanamide
CID 18894376
2-(3-aminophenyl)sulfanylbutanoic acid
CID 79133300
2-(3-aminophenyl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 18894702
N-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 19308672
2-(3-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 18894694
N-(4-butoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316592

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)sulfanyl-N-(4-butoxyphenyl)butanamide?
The IUPAC name of 2-(3-aminophenyl)sulfanyl-N-(4-butoxyphenyl)butanamide (CID 18894361) is 2-(3-aminophenyl)sulfanyl-N-(4-butoxyphenyl)butanamide.
What is the SMILES notation for 2-(3-aminophenyl)sulfanyl-N-(4-butoxyphenyl)butanamide?
The canonical SMILES for 2-(3-aminophenyl)sulfanyl-N-(4-butoxyphenyl)butanamide is CCCCOc1ccc(NC(=O)C(CC)Sc2cccc(N)c2)cc1.
What is the InChIKey of 2-(3-aminophenyl)sulfanyl-N-(4-butoxyphenyl)butanamide?
The InChIKey is CNEOCWCKNBAIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-3-5-13-24-17-11-9-16(10-12-17)22-20(23)19(4-2)25-18-8-6-7-15(21)14-18/h6-12,14,19H,3-5,13,21H2,1-2H3,(H,22,23).
What are the key properties of 2-(3-aminophenyl)sulfanyl-N-(4-butoxyphenyl)butanamide?
2-(3-aminophenyl)sulfanyl-N-(4-butoxyphenyl)butanamide has a molecular weight of 358.51 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfanyl-N-(4-butoxyphenyl)butanamide is sourced from PubChem (CID 18894361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).