(E)-N-[1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)-N-methylethenesulfonamide

C16H16BrClN4O2S — CID 75478472

IUPAC(E)-N-[1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)-N-methylethenesulfonamide
SMILESCN(C(C)(C#N)Cn1cc(Br)cn1)S(=O)(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C16H16BrClN4O2S/c1-16(11-19,12-22-10-14(17)9-20-22)21(2)25(23,24)8-7-13-5-3-4-6-15(13)18/h3-10H,12H2,1-2H3/b8-7+
InChIKeyTYBXBHFSMKLPTC-BQYQJAHWSA-N
MW443.75 g/mol
LogP3.51
Rot. Bonds6

About (E)-N-[1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)-N-methylethenesulfonamide

(E)-N-[1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)-N-methylethenesulfonamide (PubChem CID 75478472) has the molecular formula C16H16BrClN4O2S and a molecular weight of 443.75 g/mol. Its IUPAC name is (E)-N-[1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)-N-methylethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)-N-methylethenesulfonamide
PubChem CID75478472
Molecular FormulaC16H16BrClN4O2S
Molecular Weight443.75 g/mol
Exact Mass441.99
IUPAC Name(E)-N-[1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)-N-methylethenesulfonamide
SMILESCN(C(C)(C#N)Cn1cc(Br)cn1)S(=O)(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C16H16BrClN4O2S/c1-16(11-19,12-22-10-14(17)9-20-22)21(2)25(23,24)8-7-13-5-3-4-6-15(13)18/h3-10H,12H2,1-2H3/b8-7+
InChIKeyTYBXBHFSMKLPTC-BQYQJAHWSA-N
XLogP3.51
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.75
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)-N-methylethenesulfonamide?
The IUPAC name of (E)-N-[1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)-N-methylethenesulfonamide (CID 75478472) is (E)-N-[1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)-N-methylethenesulfonamide.
What is the SMILES notation for (E)-N-[1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)-N-methylethenesulfonamide?
The canonical SMILES for (E)-N-[1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)-N-methylethenesulfonamide is CN(C(C)(C#N)Cn1cc(Br)cn1)S(=O)(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of (E)-N-[1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)-N-methylethenesulfonamide?
The InChIKey is TYBXBHFSMKLPTC-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H16BrClN4O2S/c1-16(11-19,12-22-10-14(17)9-20-22)21(2)25(23,24)8-7-13-5-3-4-6-15(13)18/h3-10H,12H2,1-2H3/b8-7+.
What are the key properties of (E)-N-[1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)-N-methylethenesulfonamide?
(E)-N-[1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)-N-methylethenesulfonamide has a molecular weight of 443.75 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)-N-methylethenesulfonamide is sourced from PubChem (CID 75478472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).