2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfanyl-N-(2,5-difluorophenyl)acetamide

C17H17ClF2N2O2S — CID 168637370

IUPAC2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfanyl-N-(2,5-difluorophenyl)acetamide
SMILESO=C(CSc1ccc(NCC(O)CCl)cc1)Nc1cc(F)ccc1F
InChIInChI=1S/C17H17ClF2N2O2S/c18-8-13(23)9-21-12-2-4-14(5-3-12)25-10-17(24)22-16-7-11(19)1-6-15(16)20/h1-7,13,21,23H,8-10H2,(H,22,24)
InChIKeyYDKYFAGVOGAGTR-UHFFFAOYSA-N
MW386.85 g/mol
LogP3.71
Rot. Bonds8

About 2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfanyl-N-(2,5-difluorophenyl)acetamide

2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfanyl-N-(2,5-difluorophenyl)acetamide (PubChem CID 168637370) has the molecular formula C17H17ClF2N2O2S and a molecular weight of 386.85 g/mol. Its IUPAC name is 2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfanyl-N-(2,5-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfanyl-N-(2,5-difluorophenyl)acetamide
PubChem CID168637370
Molecular FormulaC17H17ClF2N2O2S
Molecular Weight386.85 g/mol
Exact Mass386.07
IUPAC Name2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfanyl-N-(2,5-difluorophenyl)acetamide
SMILESO=C(CSc1ccc(NCC(O)CCl)cc1)Nc1cc(F)ccc1F
InChIInChI=1S/C17H17ClF2N2O2S/c18-8-13(23)9-21-12-2-4-14(5-3-12)25-10-17(24)22-16-7-11(19)1-6-15(16)20/h1-7,13,21,23H,8-10H2,(H,22,24)
InChIKeyYDKYFAGVOGAGTR-UHFFFAOYSA-N
XLogP3.71
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.85
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-difluorophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 26360934
2-(4-chlorophenyl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 738704
N-(5-amino-2-fluorophenyl)-2-(4-chlorophenyl)sulfanylacetamide
CID 29283740
(2R)-1-chloro-3-(4-fluoroanilino)propan-2-ol
CID 141225780
N-(2,5-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 7457680
2-(2-aminophenyl)sulfanyl-N-(2,5-difluorophenyl)acetamide
CID 43249156
4-(4-chlorophenyl)sulfanyl-N-(2,5-difluorophenyl)butanamide
CID 134059340
4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
CID 79132015
2-(4-chlorophenyl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
CID 7501336
N-(5-fluoro-2-methylphenyl)-2-phenylsulfanylacetamide
CID 2501507
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 16604417
2-[(3-amino-4-pyridinyl)sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 43299886

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfanyl-N-(2,5-difluorophenyl)acetamide?
The IUPAC name of 2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfanyl-N-(2,5-difluorophenyl)acetamide (CID 168637370) is 2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfanyl-N-(2,5-difluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfanyl-N-(2,5-difluorophenyl)acetamide?
The canonical SMILES for 2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfanyl-N-(2,5-difluorophenyl)acetamide is O=C(CSc1ccc(NCC(O)CCl)cc1)Nc1cc(F)ccc1F.
What is the InChIKey of 2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfanyl-N-(2,5-difluorophenyl)acetamide?
The InChIKey is YDKYFAGVOGAGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N2O2S/c18-8-13(23)9-21-12-2-4-14(5-3-12)25-10-17(24)22-16-7-11(19)1-6-15(16)20/h1-7,13,21,23H,8-10H2,(H,22,24).
What are the key properties of 2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfanyl-N-(2,5-difluorophenyl)acetamide?
2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfanyl-N-(2,5-difluorophenyl)acetamide has a molecular weight of 386.85 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfanyl-N-(2,5-difluorophenyl)acetamide is sourced from PubChem (CID 168637370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).