2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methanesulfonamidomethyl)-1,3,4-thiadiazol-2-yl]phenyl]propan-2-yl]acetamide

C15H17Cl2FN4O4S2 — CID 123327383

IUPAC2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methanesulfonamidomethyl)-1,3,4-thiadiazol-2-yl]phenyl]propan-2-yl]acetamide
SMILESCS(=O)(=O)NCc1nnc(-c2ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc2)s1
InChIInChI=1S/C15H17Cl2FN4O4S2/c1-28(25,26)19-7-11-21-22-15(27-11)9-4-2-8(3-5-9)12(23)10(6-18)20-14(24)13(16)17/h2-5,10,12-13,19,23H,6-7H2,1H3,(H,20,24)
InChIKeyOTJXYKBNBSRTBK-UHFFFAOYSA-N
MW471.36 g/mol
LogP1.55
Rot. Bonds9

About 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methanesulfonamidomethyl)-1,3,4-thiadiazol-2-yl]phenyl]propan-2-yl]acetamide

2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methanesulfonamidomethyl)-1,3,4-thiadiazol-2-yl]phenyl]propan-2-yl]acetamide (PubChem CID 123327383) has the molecular formula C15H17Cl2FN4O4S2 and a molecular weight of 471.36 g/mol. Its IUPAC name is 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methanesulfonamidomethyl)-1,3,4-thiadiazol-2-yl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methanesulfonamidomethyl)-1,3,4-thiadiazol-2-yl]phenyl]propan-2-yl]acetamide
PubChem CID123327383
Molecular FormulaC15H17Cl2FN4O4S2
Molecular Weight471.36 g/mol
Exact Mass470.01
IUPAC Name2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methanesulfonamidomethyl)-1,3,4-thiadiazol-2-yl]phenyl]propan-2-yl]acetamide
SMILESCS(=O)(=O)NCc1nnc(-c2ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc2)s1
InChIInChI=1S/C15H17Cl2FN4O4S2/c1-28(25,26)19-7-11-21-22-15(27-11)9-4-2-8(3-5-9)12(23)10(6-18)20-14(24)13(16)17/h2-5,10,12-13,19,23H,6-7H2,1H3,(H,20,24)
InChIKeyOTJXYKBNBSRTBK-UHFFFAOYSA-N
XLogP1.55
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[4-(methanesulfonamidomethyl)phenyl]phenyl]propan-2-yl]acetamide
CID 78105315
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[3-(methanesulfonamidomethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide
CID 123871415
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
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-(1,3,4-thiadiazol-2-yl)phenyl]propan-2-yl]acetamide
CID 10172443
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-[6-[1-(methanesulfonamido)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 123653877
N-[(1R,2S)-1-[4-(4-acetylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 58631081
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]propan-2-yl]acetamide
CID 58631139
2,2-dichloro-N-[1-[4-(6-chloropyridazin-3-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]acetamide
CID 23570506
N-[(1R,2S)-1-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide;2-bromo-5-(bromomethyl)-1,3,4-thiadiazole;2-bromo-5-methyl-1,3,4-thiadiazole;(5-bromo-1,3,4-thiadiazol-2-yl)methanamine;tert-butyl N-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]carbamate;tert-butyl N-[[5-[4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]carbamate;2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-trimethylstannylphenyl)propan-2-yl]acetamide
CID 159809543
N-[1-[4-[6-[(carbamoylamino)methyl]-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 123677218

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methanesulfonamidomethyl)-1,3,4-thiadiazol-2-yl]phenyl]propan-2-yl]acetamide?
The IUPAC name of 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) is 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methanesulfonamidomethyl)-1,3,4-thiadiazol-2-yl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methanesulfonamidomethyl)-1,3,4-thiadiazol-2-yl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methanesulfonamidomethyl)-1,3,4-thiadiazol-2-yl]phenyl]propan-2-yl]acetamide is CS(=O)(=O)NCc1nnc(-c2ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc2)s1.
What is the InChIKey of 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methanesulfonamidomethyl)-1,3,4-thiadiazol-2-yl]phenyl]propan-2-yl]acetamide?
The InChIKey is OTJXYKBNBSRTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2FN4O4S2/c1-28(25,26)19-7-11-21-22-15(27-11)9-4-2-8(3-5-9)12(23)10(6-18)20-14(24)13(16)17/h2-5,10,12-13,19,23H,6-7H2,1H3,(H,20,24).
What are the key properties of 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methanesulfonamidomethyl)-1,3,4-thiadiazol-2-yl]phenyl]propan-2-yl]acetamide?
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methanesulfonamidomethyl)-1,3,4-thiadiazol-2-yl]phenyl]propan-2-yl]acetamide has a molecular weight of 471.36 g/mol, XLogP of 1.55, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methanesulfonamidomethyl)-1,3,4-thiadiazol-2-yl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 123327383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).