N-[1-[4-(4-aminosulfanylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide

C17H17Cl2FN2O2S — CID 142806653

IUPACN-[1-[4-(4-aminosulfanylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
SMILESNSc1ccc(-c2ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc2)cc1
InChIInChI=1S/C17H17Cl2FN2O2S/c18-16(19)17(24)22-14(9-20)15(23)12-3-1-10(2-4-12)11-5-7-13(25-21)8-6-11/h1-8,14-16,23H,9,21H2,(H,22,24)
InChIKeyPPCBDTBPDNBWTP-UHFFFAOYSA-N
MW403.31 g/mol
LogP3.61
Rot. Bonds7

About N-[1-[4-(4-aminosulfanylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide

N-[1-[4-(4-aminosulfanylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide (PubChem CID 142806653) has the molecular formula C17H17Cl2FN2O2S and a molecular weight of 403.31 g/mol. Its IUPAC name is N-[1-[4-(4-aminosulfanylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide.

Molecular Properties

Compound NameN-[1-[4-(4-aminosulfanylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
PubChem CID142806653
Molecular FormulaC17H17Cl2FN2O2S
Molecular Weight403.31 g/mol
Exact Mass402.04
IUPAC NameN-[1-[4-(4-aminosulfanylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
SMILESNSc1ccc(-c2ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc2)cc1
InChIInChI=1S/C17H17Cl2FN2O2S/c18-16(19)17(24)22-14(9-20)15(23)12-3-1-10(2-4-12)11-5-7-13(25-21)8-6-11/h1-8,14-16,23H,9,21H2,(H,22,24)
InChIKeyPPCBDTBPDNBWTP-UHFFFAOYSA-N
XLogP3.61
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2S)-1-[4-(4-acetylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 58631081
4-[(1R)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoic acid
CID 58631113
N-[1-[4-(6-bromo-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 88924293
N-[1-[4-[5-(aminomethyl)thiophen-3-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 123867789
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]acetamide
CID 77465563
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[(1E)-1,4,4-triaminobuta-1,3-dien-2-yl]phenyl]propan-2-yl]acetamide
CID 142806569
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-(1,2-oxazol-5-yl)phenyl]propan-2-yl]acetamide
CID 23570499
2,2-dichloro-N-[1-[4-(6-chloropyridazin-3-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]acetamide
CID 23570506
2-chloroethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate
CID 58631060
2-hydroxyethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate
CID 58631122
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)phenyl]phenyl]propan-2-yl]acetamide
CID 78105315
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 N-[1-[4-(4-aminosulfanylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide?
The IUPAC name of N-[1-[4-(4-aminosulfanylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide (CID 142806653) is N-[1-[4-(4-aminosulfanylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide.
What is the SMILES notation for N-[1-[4-(4-aminosulfanylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide?
The canonical SMILES for N-[1-[4-(4-aminosulfanylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide is NSc1ccc(-c2ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc2)cc1.
What is the InChIKey of N-[1-[4-(4-aminosulfanylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide?
The InChIKey is PPCBDTBPDNBWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2FN2O2S/c18-16(19)17(24)22-14(9-20)15(23)12-3-1-10(2-4-12)11-5-7-13(25-21)8-6-11/h1-8,14-16,23H,9,21H2,(H,22,24).
What are the key properties of N-[1-[4-(4-aminosulfanylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide?
N-[1-[4-(4-aminosulfanylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide has a molecular weight of 403.31 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-aminosulfanylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide is sourced from PubChem (CID 142806653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).