3-(4-bromophenyl)-2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]propanamide

C21H21BrF2N4O3S — CID 167751555

IUPAC3-(4-bromophenyl)-2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]propanamide
SMILESCn1cc(S(=O)(=O)NCC(NC(=O)C(F)(F)Cc2ccc(Br)cc2)c2ccccc2)cn1
InChIInChI=1S/C21H21BrF2N4O3S/c1-28-14-18(12-25-28)32(30,31)26-13-19(16-5-3-2-4-6-16)27-20(29)21(23,24)11-15-7-9-17(22)10-8-15/h2-10,12,14,19,26H,11,13H2,1H3,(H,27,29)
InChIKeyVTBFOOJFMUJTAZ-UHFFFAOYSA-N
MW527.39 g/mol
LogP3.20
Rot. Bonds9

About 3-(4-bromophenyl)-2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]propanamide

3-(4-bromophenyl)-2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]propanamide (PubChem CID 167751555) has the molecular formula C21H21BrF2N4O3S and a molecular weight of 527.39 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]propanamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]propanamide
PubChem CID167751555
Molecular FormulaC21H21BrF2N4O3S
Molecular Weight527.39 g/mol
Exact Mass526.05
IUPAC Name3-(4-bromophenyl)-2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]propanamide
SMILESCn1cc(S(=O)(=O)NCC(NC(=O)C(F)(F)Cc2ccc(Br)cc2)c2ccccc2)cn1
InChIInChI=1S/C21H21BrF2N4O3S/c1-28-14-18(12-25-28)32(30,31)26-13-19(16-5-3-2-4-6-16)27-20(29)21(23,24)11-15-7-9-17(22)10-8-15/h2-10,12,14,19,26H,11,13H2,1H3,(H,27,29)
InChIKeyVTBFOOJFMUJTAZ-UHFFFAOYSA-N
XLogP3.20
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.39
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]propanamide?
The IUPAC name of 3-(4-bromophenyl)-2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]propanamide (CID 167751555) is 3-(4-bromophenyl)-2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]propanamide.
What is the SMILES notation for 3-(4-bromophenyl)-2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]propanamide?
The canonical SMILES for 3-(4-bromophenyl)-2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]propanamide is Cn1cc(S(=O)(=O)NCC(NC(=O)C(F)(F)Cc2ccc(Br)cc2)c2ccccc2)cn1.
What is the InChIKey of 3-(4-bromophenyl)-2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]propanamide?
The InChIKey is VTBFOOJFMUJTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF2N4O3S/c1-28-14-18(12-25-28)32(30,31)26-13-19(16-5-3-2-4-6-16)27-20(29)21(23,24)11-15-7-9-17(22)10-8-15/h2-10,12,14,19,26H,11,13H2,1H3,(H,27,29).
What are the key properties of 3-(4-bromophenyl)-2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]propanamide?
3-(4-bromophenyl)-2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]propanamide has a molecular weight of 527.39 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]propanamide is sourced from PubChem (CID 167751555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).