2-[2-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]phenyl]-N-methylacetamide

C19H22FN3O2S — CID 55697446

IUPAC2-[2-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]phenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccccc1NC(=O)NCCCSc1ccc(F)cc1
InChIInChI=1S/C19H22FN3O2S/c1-21-18(24)13-14-5-2-3-6-17(14)23-19(25)22-11-4-12-26-16-9-7-15(20)8-10-16/h2-3,5-10H,4,11-13H2,1H3,(H,21,24)(H2,22,23,25)
InChIKeyMZOJKRGSZNRCQO-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.42
Rot. Bonds8

About 2-[2-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]phenyl]-N-methylacetamide

2-[2-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]phenyl]-N-methylacetamide (PubChem CID 55697446) has the molecular formula C19H22FN3O2S and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[2-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]phenyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]phenyl]-N-methylacetamide
PubChem CID55697446
Molecular FormulaC19H22FN3O2S
Molecular Weight375.47 g/mol
Exact Mass375.14
IUPAC Name2-[2-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]phenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccccc1NC(=O)NCCCSc1ccc(F)cc1
InChIInChI=1S/C19H22FN3O2S/c1-21-18(24)13-14-5-2-3-6-17(14)23-19(25)22-11-4-12-26-16-9-7-15(20)8-10-16/h2-3,5-10H,4,11-13H2,1H3,(H,21,24)(H2,22,23,25)
InChIKeyMZOJKRGSZNRCQO-UHFFFAOYSA-N
XLogP3.42
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-nitrophenyl)acetamide
CID 27802160
methyl 3-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]-4-methylbenzoate
CID 52593675
2-amino-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide;hydrochloride
CID 119268290
1-[2-(difluoromethoxy)-6-methylphenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea
CID 56557413
2-(2-fluorophenoxy)-N-[3-(4-fluorophenyl)sulfanylpropyl]acetamide
CID 112793555
3-[[benzyl(methyl)carbamoyl]amino]-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide
CID 56504949
1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-methyl-3-nitrophenyl)urea
CID 52590808
N-methyl-2-[2-[(4-methylphenyl)methylcarbamoylamino]phenyl]acetamide
CID 47033746
2-(2-methoxyphenyl)-N-(3-phenylsulfanylpropyl)acetamide
CID 38567183
2-(4-fluorophenyl)-N-[2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111310924
3-benzamido-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methylbenzamide
CID 46410167
2-(4-acetamidophenyl)sulfanyl-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide
CID 55834214

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]phenyl]-N-methylacetamide?
The IUPAC name of 2-[2-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]phenyl]-N-methylacetamide (CID 55697446) is 2-[2-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]phenyl]-N-methylacetamide.
What is the SMILES notation for 2-[2-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]phenyl]-N-methylacetamide?
The canonical SMILES for 2-[2-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]phenyl]-N-methylacetamide is CNC(=O)Cc1ccccc1NC(=O)NCCCSc1ccc(F)cc1.
What is the InChIKey of 2-[2-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]phenyl]-N-methylacetamide?
The InChIKey is MZOJKRGSZNRCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2S/c1-21-18(24)13-14-5-2-3-6-17(14)23-19(25)22-11-4-12-26-16-9-7-15(20)8-10-16/h2-3,5-10H,4,11-13H2,1H3,(H,21,24)(H2,22,23,25).
What are the key properties of 2-[2-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]phenyl]-N-methylacetamide?
2-[2-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]phenyl]-N-methylacetamide has a molecular weight of 375.47 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]phenyl]-N-methylacetamide is sourced from PubChem (CID 55697446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).