2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)phenyl]phenyl]propan-2-yl]acetamide

C19H21Cl2FN2O4S — CID 78105315

IUPAC2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)phenyl]phenyl]propan-2-yl]acetamide
SMILESCS(=O)(=O)NCc1ccc(-c2ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc2)cc1
InChIInChI=1S/C19H21Cl2FN2O4S/c1-29(27,28)23-11-12-2-4-13(5-3-12)14-6-8-15(9-7-14)17(25)16(10-22)24-19(26)18(20)21/h2-9,16-18,23,25H,10-11H2,1H3,(H,24,26)
InChIKeyFQDNBQWGQRGJFM-UHFFFAOYSA-N
MW463.36 g/mol
LogP2.69
Rot. Bonds9

About 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)phenyl]phenyl]propan-2-yl]acetamide

2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)phenyl]phenyl]propan-2-yl]acetamide (PubChem CID 78105315) has the molecular formula C19H21Cl2FN2O4S and a molecular weight of 463.36 g/mol. Its IUPAC name is 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)phenyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)phenyl]phenyl]propan-2-yl]acetamide
PubChem CID78105315
Molecular FormulaC19H21Cl2FN2O4S
Molecular Weight463.36 g/mol
Exact Mass462.06
IUPAC Name2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)phenyl]phenyl]propan-2-yl]acetamide
SMILESCS(=O)(=O)NCc1ccc(-c2ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc2)cc1
InChIInChI=1S/C19H21Cl2FN2O4S/c1-29(27,28)23-11-12-2-4-13(5-3-12)14-6-8-15(9-7-14)17(25)16(10-22)24-19(26)18(20)21/h2-9,16-18,23,25H,10-11H2,1H3,(H,24,26)
InChIKeyFQDNBQWGQRGJFM-UHFFFAOYSA-N
XLogP2.69
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 52.69
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

2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methanesulfonamidomethyl)-1,3,4-thiadiazol-2-yl]phenyl]propan-2-yl]acetamide
CID 123327383
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[3-(methanesulfonamidomethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide
CID 123871415
N-[(1R,2S)-1-[4-(4-acetylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 58631081
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]propan-2-yl]acetamide
CID 123907044
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[6-[1-(methanesulfonamido)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 123653877
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]acetamide
CID 77465563
N-[1-[4-(4-aminosulfanylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 142806653
N-[1-[4-(6-bromo-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 88924293
2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]phenyl]propan-2-yl]acetamide
CID 90074902
4-[(1R)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoic acid
CID 58631113
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide
CID 90075014
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-(1,3,4-thiadiazol-2-yl)phenyl]propan-2-yl]acetamide
CID 10172443

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)phenyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)phenyl]phenyl]propan-2-yl]acetamide (CID 78105315) is 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)phenyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)phenyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)phenyl]phenyl]propan-2-yl]acetamide is CS(=O)(=O)NCc1ccc(-c2ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc2)cc1.
What is the InChIKey of 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)phenyl]phenyl]propan-2-yl]acetamide?
The InChIKey is FQDNBQWGQRGJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2FN2O4S/c1-29(27,28)23-11-12-2-4-13(5-3-12)14-6-8-15(9-7-14)17(25)16(10-22)24-19(26)18(20)21/h2-9,16-18,23,25H,10-11H2,1H3,(H,24,26).
What are the key properties of 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)phenyl]phenyl]propan-2-yl]acetamide?
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)phenyl]phenyl]propan-2-yl]acetamide has a molecular weight of 463.36 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)phenyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 78105315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).